1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea

C16H16Cl2N2S — CID 8676120

IUPAC1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C16H16Cl2N2S/c1-10-14(18)7-4-8-15(10)20-16(21)19-11(2)12-5-3-6-13(17)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyQTCFQKJRTNFHFO-LLVKDONJSA-N
MW339.29 g/mol
LogP5.35
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea (PubChem CID 8676120) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
PubChem CID8676120
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C16H16Cl2N2S/c1-10-14(18)7-4-8-15(10)20-16(21)19-11(2)12-5-3-6-13(17)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m1/s1
InChIKeyQTCFQKJRTNFHFO-LLVKDONJSA-N
XLogP5.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.35
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-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
CID 8677480
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8629092
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149814
1-(3-chloro-2-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]thiourea
CID 9096658
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea (CID 8676120) is 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea is Cc1c(Cl)cccc1NC(=S)N[C@H](C)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea?
The InChIKey is QTCFQKJRTNFHFO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-10-14(18)7-4-8-15(10)20-16(21)19-11(2)12-5-3-6-13(17)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea has a molecular weight of 339.29 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 8676120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).