1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

C19H23ClN2S — CID 100746421

IUPAC1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccccc2Cl)C(C)C)c(C)c1
InChIInChI=1S/C19H23ClN2S/c1-12(2)18(15-10-9-13(3)11-14(15)4)22-19(23)21-17-8-6-5-7-16(17)20/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyMVTRGMMUDIBQBW-SFHVURJKSA-N
MW346.93 g/mol
LogP5.64
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (PubChem CID 100746421) has the molecular formula C19H23ClN2S and a molecular weight of 346.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
PubChem CID100746421
Molecular FormulaC19H23ClN2S
Molecular Weight346.93 g/mol
Exact Mass346.13
IUPAC Name1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccccc2Cl)C(C)C)c(C)c1
InChIInChI=1S/C19H23ClN2S/c1-12(2)18(15-10-9-13(3)11-14(15)4)22-19(23)21-17-8-6-5-7-16(17)20/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyMVTRGMMUDIBQBW-SFHVURJKSA-N
XLogP5.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.93
LogP ≤ 55.64
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-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746759
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746688
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218188
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
ethyl 3-[[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]carbamothioylamino]-2-methylbenzoate
CID 100746949

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (CID 100746421) is 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccccc2Cl)C(C)C)c(C)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The InChIKey is MVTRGMMUDIBQBW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23ClN2S/c1-12(2)18(15-10-9-13(3)11-14(15)4)22-19(23)21-17-8-6-5-7-16(17)20/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea has a molecular weight of 346.93 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is sourced from PubChem (CID 100746421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).