1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea

C13H13N3OS — CID 6870978

IUPAC1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea
SMILESCc1ccsc1/C=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C13H13N3OS/c1-10-7-8-18-12(10)9-14-16-13(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17)/b14-9+
InChIKeyVVTAECLNQBMYGB-NTEUORMPSA-N
MW259.33 g/mol
LogP3.21
Rot. Bonds3

About 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea

1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea (PubChem CID 6870978) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea
PubChem CID6870978
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea
SMILESCc1ccsc1/C=N/NC(=O)Nc1ccccc1
InChIInChI=1S/C13H13N3OS/c1-10-7-8-18-12(10)9-14-16-13(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17)/b14-9+
InChIKeyVVTAECLNQBMYGB-NTEUORMPSA-N
XLogP3.21
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Thiophenecarbaldehyde N-phenylthiosemicarbazone
CID 7575238
2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9558282
1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77105261
5-bromo-2-thiophenecarbaldehyde N-phenylsemicarbazone
CID 5337794
(2E)-N-(2,4-difluorophenyl)-2-(thiophen-2-ylmethylidene)hydrazinecarbothioamide
CID 17374276
1-phenyl-3-[(E)-[(2E,4E)-5-thiophen-2-ylpenta-2,4-dienylidene]amino]thiourea
CID 90675432
1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 127034616
1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea
CID 77105260
1-(4-Fluoro-2-methylphenyl)-3-(thiophen-2-ylmethylideneamino)thiourea
CID 2731812
1-(4-fluoro-2-methylphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 5702340
1-(4-methylphenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 6287599
1-(2-methylphenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 8154293

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea (CID 6870978) is 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea is Cc1ccsc1/C=N/NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea?
The InChIKey is VVTAECLNQBMYGB-NTEUORMPSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-10-7-8-18-12(10)9-14-16-13(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17)/b14-9+.
What are the key properties of 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea?
1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea has a molecular weight of 259.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 6870978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).