1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea

C14H15N3OS — CID 77105260

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1cccs1
InChIInChI=1S/C14H15N3OS/c1-10-5-3-6-11(2)13(10)16-14(18)17-15-9-12-7-4-8-19-12/h3-9H,1-2H3,(H2,16,17,18)/b15-9+
InChIKeyFRVFBQILKHSHBP-OQLLNIDSSA-N
MW273.36 g/mol
LogP3.52
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea (PubChem CID 77105260) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea
PubChem CID77105260
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1cccs1
InChIInChI=1S/C14H15N3OS/c1-10-5-3-6-11(2)13(10)16-14(18)17-15-9-12-7-4-8-19-12/h3-9H,1-2H3,(H2,16,17,18)/b15-9+
InChIKeyFRVFBQILKHSHBP-OQLLNIDSSA-N
XLogP3.52
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.52
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

3-methyl-2-thiophenecarbaldehyde N-phenylsemicarbazone
CID 6870978
2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9558282
1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77105261
1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 127034616
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-(2-methylphenyl)-3-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
CID 8154293
2-Thiophenecarbaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 45054651
1-(4-fluoro-2-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 9580313
1-(Thiophen-2-ylmethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2378461
1-[(Z)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 5678565
1-[(E)-thiophen-2-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6903253

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea (CID 77105260) is 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea is Cc1cccc(C)c1NC(=O)N/N=C/c1cccs1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea?
The InChIKey is FRVFBQILKHSHBP-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-10-5-3-6-11(2)13(10)16-14(18)17-15-9-12-7-4-8-19-12/h3-9H,1-2H3,(H2,16,17,18)/b15-9+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea has a molecular weight of 273.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea is sourced from PubChem (CID 77105260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).