1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea

C17H16N4OS — CID 135683948

IUPAC1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N4OS/c1-22-16-9-5-4-8-15(16)20-17(23)21-19-11-12-10-18-14-7-3-2-6-13(12)14/h2-11,18H,1H3,(H2,20,21,23)/b19-11+
InChIKeyNIWGGRGPFOQSFY-YBFXNURJSA-N
MW324.41 g/mol
LogP3.50
Rot. Bonds4

About 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea

1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea (PubChem CID 135683948) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
PubChem CID135683948
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N4OS/c1-22-16-9-5-4-8-15(16)20-17(23)21-19-11-12-10-18-14-7-3-2-6-13(12)14/h2-11,18H,1H3,(H2,20,21,23)/b19-11+
InChIKeyNIWGGRGPFOQSFY-YBFXNURJSA-N
XLogP3.50
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135713209
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784743
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide
CID 5153685
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea (CID 135683948) is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is NIWGGRGPFOQSFY-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-22-16-9-5-4-8-15(16)20-17(23)21-19-11-12-10-18-14-7-3-2-6-13(12)14/h2-11,18H,1H3,(H2,20,21,23)/b19-11+.
What are the key properties of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea?
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 324.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 135683948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).