1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea

C13H12ClN3OS — CID 2824479

IUPAC1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea
SMILESO=C(NCc1cccc(Cl)c1)NN=Cc1cccs1
InChIInChI=1S/C13H12ClN3OS/c14-11-4-1-3-10(7-11)8-15-13(18)17-16-9-12-5-2-6-19-12/h1-7,9H,8H2,(H2,15,17,18)
InChIKeyUABASAKPAVHHLH-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.23
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea

1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea (PubChem CID 2824479) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea
PubChem CID2824479
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea
SMILESO=C(NCc1cccc(Cl)c1)NN=Cc1cccs1
InChIInChI=1S/C13H12ClN3OS/c14-11-4-1-3-10(7-11)8-15-13(18)17-16-9-12-5-2-6-19-12/h1-7,9H,8H2,(H2,15,17,18)
InChIKeyUABASAKPAVHHLH-UHFFFAOYSA-N
XLogP3.23
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.23
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-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642
1-[(3-chlorophenyl)methyl]-3-(2,6-dichlorophenyl)urea
CID 108898743
N-(2,4-dichlorophenyl)-N'-[(E)-thiophen-2-ylmethylideneamino]butanediamide
CID 6875689
N-[(E)-thiophen-2-ylmethylideneamino]carbamate
CID 23220005
3-phenyl-N-[(Z)-thiophen-2-ylmethylideneamino]propanamide
CID 5414238
2,2,2-trichloro-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 11000179
N-(thiophen-2-ylmethylideneamino)naphthalene-1-carboxamide
CID 4191451
N-[[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753115
2-(4-hydroxyphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 26871383
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 126131430
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 9497459
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea (CID 2824479) is 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea is O=C(NCc1cccc(Cl)c1)NN=Cc1cccs1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea?
The InChIKey is UABASAKPAVHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c14-11-4-1-3-10(7-11)8-15-13(18)17-16-9-12-5-2-6-19-12/h1-7,9H,8H2,(H2,15,17,18).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea?
1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea has a molecular weight of 293.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(thiophen-2-ylmethylideneamino)urea is sourced from PubChem (CID 2824479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).