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

C16H17ClN2OS — CID 8629064

IUPAC1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@H](C)c2ccccc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11(14-8-3-4-9-15(14)17)18-16(21)19-12-6-5-7-13(10-12)20-2/h3-11H,1-2H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyATVVDKHVFHBMDK-LLVKDONJSA-N
MW320.85 g/mol
LogP4.40
Rot. Bonds4

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

1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 8629064) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID8629064
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@H](C)c2ccccc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-11(14-8-3-4-9-15(14)17)18-16(21)19-12-6-5-7-13(10-12)20-2/h3-11H,1-2H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyATVVDKHVFHBMDK-LLVKDONJSA-N
XLogP4.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.40
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-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
N-[1-(2-chlorophenyl)ethyl]-3-methoxyaniline
CID 43179240
1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 19675144
1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
1-(3-chlorophenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217013
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea (CID 8629064) is 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N[C@H](C)c2ccccc2Cl)c1.
What is the InChIKey of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is ATVVDKHVFHBMDK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11(14-8-3-4-9-15(14)17)18-16(21)19-12-6-5-7-13(10-12)20-2/h3-11H,1-2H3,(H2,18,19,21)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8629064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).