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

C16H17ClN2S — CID 8656271

IUPAC1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-11-14(17)9-6-10-15(11)19-16(20)18-12(2)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyDESJBZVJZWZVPQ-GFCCVEGCSA-N
MW304.85 g/mol
LogP4.70
Rot. Bonds3

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

1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 8656271) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
PubChem CID8656271
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-11-14(17)9-6-10-15(11)19-16(20)18-12(2)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m1/s1
InChIKeyDESJBZVJZWZVPQ-GFCCVEGCSA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.70
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-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
CID 8677480
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
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-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea
CID 19648711
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696315
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea (CID 8656271) is 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea is Cc1c(Cl)cccc1NC(=S)N[C@H](C)c1ccccc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is DESJBZVJZWZVPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11-14(17)9-6-10-15(11)19-16(20)18-12(2)13-7-4-3-5-8-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 304.85 g/mol, XLogP of 4.70, 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-phenylethyl]thiourea is sourced from PubChem (CID 8656271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).