1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea

C20H26N8OS2 — CID 17090274

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCSCc2nc[nH]c2C)NC(=S)NCc2ccco2)n1
InChIInChI=1S/C20H26N8OS2/c1-13-9-14(2)26-19(25-13)27-18(28-20(30)22-10-16-5-4-7-29-16)21-6-8-31-11-17-15(3)23-12-24-17/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,23,24)(H3,21,22,25,26,27,28,30)
InChIKeyVOAUQNMTOJGLSI-UHFFFAOYSA-N
MW458.62 g/mol
LogP3.08
Rot. Bonds8

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 17090274) has the molecular formula C20H26N8OS2 and a molecular weight of 458.62 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID17090274
Molecular FormulaC20H26N8OS2
Molecular Weight458.62 g/mol
Exact Mass458.17
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCSCc2nc[nH]c2C)NC(=S)NCc2ccco2)n1
InChIInChI=1S/C20H26N8OS2/c1-13-9-14(2)26-19(25-13)27-18(28-20(30)22-10-16-5-4-7-29-16)21-6-8-31-11-17-15(3)23-12-24-17/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,23,24)(H3,21,22,25,26,27,28,30)
InChIKeyVOAUQNMTOJGLSI-UHFFFAOYSA-N
XLogP3.08
TPSA116.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090260
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]thiourea
CID 17090251
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
CID 17089314
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089648
dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089641
1-cyano-3-[2-[[N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182409
5-(furan-2-ylmethyl)-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 14338590
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
CID 17322119
1-cyano-2-[(E)-3-(furan-2-yl)prop-2-enyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 88712545
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea (CID 17090274) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea is Cc1cc(C)nc(N/C(=N/CCSCc2nc[nH]c2C)NC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is VOAUQNMTOJGLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8OS2/c1-13-9-14(2)26-19(25-13)27-18(28-20(30)22-10-16-5-4-7-29-16)21-6-8-31-11-17-15(3)23-12-24-17/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,23,24)(H3,21,22,25,26,27,28,30).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 458.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 17090274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).