1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea

C102H118N16O2S4 — CID 162022440

IUPAC1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea
SMILESCCCCCSCCCCC.CCCCSCCSCCCC.CN(C)C(=S)N(C)C.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccncc2)cc1.c1ccc(COc2ccncc2)cc1.c1ccc(Oc2ccncc2)cc1.c1ccc2[nH]cnc2c1.c1ccc2n[nH]nc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ncccc2c1
InChIInChI=1S/C12H8N2.C12H11NO.C11H9NO.C11H9N.C10H8N2.C10H22S2.C10H22S.C8H6N2.C7H6N2.C6H5N3.C5H12N2S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12;1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-5-7-11-9-10-12-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4/h1-8H;1-9H,10H2;1-9H;1-9H;1-8H;3-10H2,1-2H3;3-10H2,1-2H3;1-6H;1-5H,(H,8,9);1-4H,(H,7,8,9);1-4H3
InChIKeyYUXPADNCENTRAF-UHFFFAOYSA-N
MW1728.44 g/mol
LogP25.91
Rot. Bonds24

About 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea

1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea (PubChem CID 162022440) has the molecular formula C102H118N16O2S4 and a molecular weight of 1728.44 g/mol. Its IUPAC name is 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea.

Molecular Properties

Compound Name1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea
PubChem CID162022440
Molecular FormulaC102H118N16O2S4
Molecular Weight1728.44 g/mol
Exact Mass1726.85
IUPAC Name1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea
SMILESCCCCCSCCCCC.CCCCSCCSCCCC.CN(C)C(=S)N(C)C.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccncc2)cc1.c1ccc(COc2ccncc2)cc1.c1ccc(Oc2ccncc2)cc1.c1ccc2[nH]cnc2c1.c1ccc2n[nH]nc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ncccc2c1
InChIInChI=1S/C12H8N2.C12H11NO.C11H9NO.C11H9N.C10H8N2.C10H22S2.C10H22S.C8H6N2.C7H6N2.C6H5N3.C5H12N2S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12;1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-5-7-11-9-10-12-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4/h1-8H;1-9H,10H2;1-9H;1-9H;1-8H;3-10H2,1-2H3;3-10H2,1-2H3;1-6H;1-5H,(H,8,9);1-4H,(H,7,8,9);1-4H3
InChIKeyYUXPADNCENTRAF-UHFFFAOYSA-N
XLogP25.91
TPSA211.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.44
LogP ≤ 525.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea with MolForge

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Related Compounds

1,3-diiodobenzene;4,7-dimethoxy-1,10-phenanthroline;1H-imidazo[4,5-b]pyridine;3-(3-imidazo[4,5-b]pyridin-3-ylphenyl)imidazo[4,5-b]pyridine;methane
CID 159854230
1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline
CID 162113924
2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol
CID 177177094

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea?
The IUPAC name of 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea (CID 162022440) is 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea.
What is the SMILES notation for 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea?
The canonical SMILES for 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea is CCCCCSCCCCC.CCCCSCCSCCCC.CN(C)C(=S)N(C)C.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccncc2)cc1.c1ccc(COc2ccncc2)cc1.c1ccc(Oc2ccncc2)cc1.c1ccc2[nH]cnc2c1.c1ccc2n[nH]nc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ncccc2c1.
What is the InChIKey of 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea?
The InChIKey is YUXPADNCENTRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C12H11NO.C11H9NO.C11H9N.C10H8N2.C10H22S2.C10H22S.C8H6N2.C7H6N2.C6H5N3.C5H12N2S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12;1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3-5-7-11-9-10-12-8-6-4-2;1-3-5-7-9-11-10-8-6-4-2;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4/h1-8H;1-9H,10H2;1-9H;1-9H;1-8H;3-10H2,1-2H3;3-10H2,1-2H3;1-6H;1-5H,(H,8,9);1-4H,(H,7,8,9);1-4H3.
What are the key properties of 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea?
1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea has a molecular weight of 1728.44 g/mol, XLogP of 25.91, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;2H-benzotriazole;1-(2-butylsulfanylethylsulfanyl)butane;1,8-naphthyridine;1-pentylsulfanylpentane;1,10-phenanthroline;4-phenoxypyridine;4-phenylmethoxypyridine;4-phenylpyridine;2-pyridin-2-ylpyridine;1,1,3,3-tetramethylthiourea is sourced from PubChem (CID 162022440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).