1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea

C15H14Cl2N2OS — CID 17297940

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H14Cl2N2OS/c1-20-14-7-6-12(17)8-13(14)19-15(21)18-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H2,18,19,21)
InChIKeyIIHUFKATWCKZFX-UHFFFAOYSA-N
MW341.26 g/mol
LogP4.49
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 17297940) has the molecular formula C15H14Cl2N2OS and a molecular weight of 341.26 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID17297940
Molecular FormulaC15H14Cl2N2OS
Molecular Weight341.26 g/mol
Exact Mass340.02
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H14Cl2N2OS/c1-20-14-7-6-12(17)8-13(14)19-15(21)18-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H2,18,19,21)
InChIKeyIIHUFKATWCKZFX-UHFFFAOYSA-N
XLogP4.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3793426
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163
N-(5-chloro-2-methoxyphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998151
N'-(5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2274078
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(5-bromo-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 60545784
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970439
1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
CID 19652321
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea (CID 17297940) is 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea is COc1ccc(Cl)cc1NC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is IIHUFKATWCKZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2OS/c1-20-14-7-6-12(17)8-13(14)19-15(21)18-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 341.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 17297940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).