1-benzyl-3-(3-chlorophenyl)thiourea

C14H13ClN2S — CID 826714

IUPAC1-benzyl-3-(3-chlorophenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2S/c15-12-7-4-8-13(9-12)17-14(18)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,17,18)
InChIKeyKHNANZQXGXUCGP-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.83
Rot. Bonds3

About 1-benzyl-3-(3-chlorophenyl)thiourea

1-benzyl-3-(3-chlorophenyl)thiourea (PubChem CID 826714) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 1-benzyl-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-chlorophenyl)thiourea
PubChem CID826714
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name1-benzyl-3-(3-chlorophenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2S/c15-12-7-4-8-13(9-12)17-14(18)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,17,18)
InChIKeyKHNANZQXGXUCGP-UHFFFAOYSA-N
XLogP3.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Di-p-chlorophenylthiourea
CID 2798589
1-(3-Chlorophenyl)-1H-imidazole-2-thiol
CID 2757790
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
N-benzyl-4-chloroaniline
CID 76281
N-(4-Chlorobenzyl)-N'-phenylurea
CID 4150009
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1-Benzyl-3-(2,5-dichlorophenyl)urea
CID 234245
1-(4-Aminophenyl)-4-phenyl-1H-imidazole-2-thiol
CID 853539
1-Benzyl-3-phenyl-2-thiourea
CID 668300
1-Benzyl-3-(4-chlorophenyl)urea
CID 730667

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-chlorophenyl)thiourea (CID 826714) is 1-benzyl-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-chlorophenyl)thiourea is S=C(NCc1ccccc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-benzyl-3-(3-chlorophenyl)thiourea?
The InChIKey is KHNANZQXGXUCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-12-7-4-8-13(9-12)17-14(18)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,17,18).
What are the key properties of 1-benzyl-3-(3-chlorophenyl)thiourea?
1-benzyl-3-(3-chlorophenyl)thiourea has a molecular weight of 276.79 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 826714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).