benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea

C52H48N12O2S4 — CID 159529469

IUPACbenzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea
SMILESCCS/C(N)=N\c1ccc2[nH]ccc2c1.NC(=S)Nc1ccc2[nH]ccc2c1.Nc1ccc2[nH]ccc2c1.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1ccc2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C16H13N3OS.C11H13N3S.C9H9N3S.C8H8N2.C8H5NOS/c20-15(11-4-2-1-3-5-11)19-16(21)18-13-6-7-14-12(10-13)8-9-17-14;1-2-15-11(12)14-9-3-4-10-8(7-9)5-6-13-10;10-9(13)12-7-1-2-8-6(5-7)3-4-11-8;9-7-1-2-8-6(5-7)3-4-10-8;10-8(9-6-11)7-4-2-1-3-5-7/h1-10,17H,(H2,18,19,20,21);3-7,13H,2H2,1H3,(H2,12,14);1-5,11H,(H3,10,12,13);1-5,10H,9H2;1-5H
InChIKeyMCUPRRUIMCMMRN-UHFFFAOYSA-N
MW1001.31 g/mol
LogP11.66
Rot. Bonds6

About benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea

benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea (PubChem CID 159529469) has the molecular formula C52H48N12O2S4 and a molecular weight of 1001.31 g/mol. Its IUPAC name is benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea.

Molecular Properties

Compound Namebenzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea
PubChem CID159529469
Molecular FormulaC52H48N12O2S4
Molecular Weight1001.31 g/mol
Exact Mass1000.29
IUPAC Namebenzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea
SMILESCCS/C(N)=N\c1ccc2[nH]ccc2c1.NC(=S)Nc1ccc2[nH]ccc2c1.Nc1ccc2[nH]ccc2c1.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1ccc2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C16H13N3OS.C11H13N3S.C9H9N3S.C8H8N2.C8H5NOS/c20-15(11-4-2-1-3-5-11)19-16(21)18-13-6-7-14-12(10-13)8-9-17-14;1-2-15-11(12)14-9-3-4-10-8(7-9)5-6-13-10;10-9(13)12-7-1-2-8-6(5-7)3-4-11-8;9-7-1-2-8-6(5-7)3-4-10-8;10-8(9-6-11)7-4-2-1-3-5-7/h1-10,17H,(H2,18,19,20,21);3-7,13H,2H2,1H3,(H2,12,14);1-5,11H,(H3,10,12,13);1-5,10H,9H2;1-5H
InChIKeyMCUPRRUIMCMMRN-UHFFFAOYSA-N
XLogP11.66
TPSA236.17 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.31
LogP ≤ 511.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea?
The IUPAC name of benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea (CID 159529469) is benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea.
What is the SMILES notation for benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea?
The canonical SMILES for benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea is CCS/C(N)=N\c1ccc2[nH]ccc2c1.NC(=S)Nc1ccc2[nH]ccc2c1.Nc1ccc2[nH]ccc2c1.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1ccc2[nH]ccc2c1)c1ccccc1.
What is the InChIKey of benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea?
The InChIKey is MCUPRRUIMCMMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS.C11H13N3S.C9H9N3S.C8H8N2.C8H5NOS/c20-15(11-4-2-1-3-5-11)19-16(21)18-13-6-7-14-12(10-13)8-9-17-14;1-2-15-11(12)14-9-3-4-10-8(7-9)5-6-13-10;10-9(13)12-7-1-2-8-6(5-7)3-4-11-8;9-7-1-2-8-6(5-7)3-4-10-8;10-8(9-6-11)7-4-2-1-3-5-7/h1-10,17H,(H2,18,19,20,21);3-7,13H,2H2,1H3,(H2,12,14);1-5,11H,(H3,10,12,13);1-5,10H,9H2;1-5H.
What are the key properties of benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea?
benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea has a molecular weight of 1001.31 g/mol, XLogP of 11.66, 6 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl isothiocyanate;ethyl N'-(1H-indol-5-yl)carbamimidothioate;1H-indol-5-amine;N-(1H-indol-5-ylcarbamothioyl)benzamide;1H-indol-5-ylthiourea is sourced from PubChem (CID 159529469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).