1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea

C19H23ClN2OS — CID 100752395

IUPAC1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OC[C@H](C)NC(=S)Nc2ccc(C)c(Cl)c2)cc1C
InChIInChI=1S/C19H23ClN2OS/c1-12-6-8-17(9-14(12)3)23-11-15(4)21-19(24)22-16-7-5-13(2)18(20)10-16/h5-10,15H,11H2,1-4H3,(H2,21,22,24)/t15-/m0/s1
InChIKeySAOZLRCENGDQPB-HNNXBMFYSA-N
MW362.93 g/mol
LogP5.02
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 100752395) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID100752395
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OC[C@H](C)NC(=S)Nc2ccc(C)c(Cl)c2)cc1C
InChIInChI=1S/C19H23ClN2OS/c1-12-6-8-17(9-14(12)3)23-11-15(4)21-19(24)22-16-7-5-13(2)18(20)10-16/h5-10,15H,11H2,1-4H3,(H2,21,22,24)/t15-/m0/s1
InChIKeySAOZLRCENGDQPB-HNNXBMFYSA-N
XLogP5.02
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.93
LogP ≤ 55.02
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-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
CID 133230996
4-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100752898
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 133230991
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea (CID 100752395) is 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea is Cc1ccc(OC[C@H](C)NC(=S)Nc2ccc(C)c(Cl)c2)cc1C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is SAOZLRCENGDQPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23ClN2OS/c1-12-6-8-17(9-14(12)3)23-11-15(4)21-19(24)22-16-7-5-13(2)18(20)10-16/h5-10,15H,11H2,1-4H3,(H2,21,22,24)/t15-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 362.93 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100752395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).