1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea

C14H12ClN3O2S — CID 3467997

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-13-4-2-1-3-10(13)9-16-14(21)17-11-5-7-12(8-6-11)18(19)20/h1-8H,9H2,(H2,16,17,21)
InChIKeyGFPSYJINFZDBPU-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.73
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea

1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea (PubChem CID 3467997) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea
PubChem CID3467997
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-13-4-2-1-3-10(13)9-16-14(21)17-11-5-7-12(8-6-11)18(19)20/h1-8H,9H2,(H2,16,17,21)
InChIKeyGFPSYJINFZDBPU-UHFFFAOYSA-N
XLogP3.73
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

N-[(2-chlorophenyl)methyl]-2-nitroaniline
CID 3794164
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
N-(2-chlorobenzyl)-N'-(3-fluorophenyl)thiourea
CID 2731424
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
1-Benzyl-3-(4-chlorophenyl)thiourea
CID 773319
((4-Nitrophenyl)amino)((2-phenylethyl)amino)methane-1-thione
CID 4303460
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468
N-[2-(4-fluorophenyl)ethyl]-N'-(4-nitrophenyl)thiourea
CID 2957683
1-(4-Chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea
CID 110294452
1-(3-Chlorophenyl)-3-(phenylmethyl)thiourea
CID 826714
N-(4-chlorophenyl)-N'-(4-fluorobenzyl)thiourea
CID 881449

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea (CID 3467997) is 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is GFPSYJINFZDBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-13-4-2-1-3-10(13)9-16-14(21)17-11-5-7-12(8-6-11)18(19)20/h1-8H,9H2,(H2,16,17,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 321.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 3467997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).