1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea

C17H17N3O3S — CID 1481151

IUPAC1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(OC)c(OC)cc1C#N
InChIInChI=1S/C17H17N3O3S/c1-21-14-7-5-4-6-12(14)19-17(24)20-13-9-16(23-3)15(22-2)8-11(13)10-18/h4-9H,1-3H3,(H2,19,20,24)
InChIKeyZNXGSODWLRSTAP-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.39
Rot. Bonds5

About 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea

1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea (PubChem CID 1481151) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea
PubChem CID1481151
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(OC)c(OC)cc1C#N
InChIInChI=1S/C17H17N3O3S/c1-21-14-7-5-4-6-12(14)19-17(24)20-13-9-16(23-3)15(22-2)8-11(13)10-18/h4-9H,1-3H3,(H2,19,20,24)
InChIKeyZNXGSODWLRSTAP-UHFFFAOYSA-N
XLogP3.39
TPSA75.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-(4-amino-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 43551365
1-(4-bromo-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 82695331
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(2-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 3001925
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
CID 19687362
N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
CID 86013134
1-(3-cyano-4-fluorophenyl)-3-(2-methoxyphenyl)urea
CID 62315446

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea (CID 1481151) is 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1cc(OC)c(OC)cc1C#N.
What is the InChIKey of 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea?
The InChIKey is ZNXGSODWLRSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-21-14-7-5-4-6-12(14)19-17(24)20-13-9-16(23-3)15(22-2)8-11(13)10-18/h4-9H,1-3H3,(H2,19,20,24).
What are the key properties of 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea?
1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea has a molecular weight of 343.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 1481151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).