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

C14H12Cl2N2S — CID 5017956

IUPAC1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c15-11-5-3-6-12(8-11)18-14(19)17-9-10-4-1-2-7-13(10)16/h1-8H,9H2,(H2,17,18,19)
InChIKeyVNOCPPXHALOEFD-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.48
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea (PubChem CID 5017956) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
PubChem CID5017956
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2N2S/c15-11-5-3-6-12(8-11)18-14(19)17-9-10-4-1-2-7-13(10)16/h1-8H,9H2,(H2,17,18,19)
InChIKeyVNOCPPXHALOEFD-UHFFFAOYSA-N
XLogP4.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.48
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

1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]urea
CID 727865
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
CID 4745732
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
N-(3-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962718
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-(3-chlorophenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 47455296
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-[(2-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea (CID 5017956) is 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea is S=C(NCc1ccccc1Cl)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea?
The InChIKey is VNOCPPXHALOEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-11-5-3-6-12(8-11)18-14(19)17-9-10-4-1-2-7-13(10)16/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea?
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea has a molecular weight of 311.24 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 5017956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).