1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea

C17H18Cl2N2S — CID 27519172

IUPAC1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C)cc1
InChIInChI=1S/C17H18Cl2N2S/c1-3-16(12-6-4-11(2)5-7-12)21-17(22)20-13-8-9-14(18)15(19)10-13/h4-10,16H,3H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyGJGHVRZACOEZSL-INIZCTEOSA-N
MW353.32 g/mol
LogP5.74
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea

1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea (PubChem CID 27519172) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
PubChem CID27519172
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C)cc1
InChIInChI=1S/C17H18Cl2N2S/c1-3-16(12-6-4-11(2)5-7-12)21-17(22)20-13-8-9-14(18)15(19)10-13/h4-10,16H,3H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyGJGHVRZACOEZSL-INIZCTEOSA-N
XLogP5.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.32
LogP ≤ 55.74
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-(3,4-dichlorophenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 27519171
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650729
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100650624
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452
1-[(1S)-1-(4-methylphenyl)propyl]-3-pyridin-3-ylthiourea
CID 100651617
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea (CID 27519172) is 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(C)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The InChIKey is GJGHVRZACOEZSL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-3-16(12-6-4-11(2)5-7-12)21-17(22)20-13-8-9-14(18)15(19)10-13/h4-10,16H,3H2,1-2H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea has a molecular weight of 353.32 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea is sourced from PubChem (CID 27519172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).