1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea

C18H22ClN3S — CID 8678651

IUPAC1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
SMILESCN(C)[C@@H](CNC(=S)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H22ClN3S/c1-22(2)17(12-14-6-4-3-5-7-14)13-20-18(23)21-16-10-8-15(19)9-11-16/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyKFXOKYDOTISNAW-QGZVFWFLSA-N
MW347.92 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea

1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea (PubChem CID 8678651) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
PubChem CID8678651
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
SMILESCN(C)[C@@H](CNC(=S)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C18H22ClN3S/c1-22(2)17(12-14-6-4-3-5-7-14)13-20-18(23)21-16-10-8-15(19)9-11-16/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1
InChIKeyKFXOKYDOTISNAW-QGZVFWFLSA-N
XLogP3.80
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.92
LogP ≤ 53.80
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-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
1-benzyl-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678665
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
[(1R)-1-(2-chlorophenyl)-2-[(4-chlorophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8727628
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
N-[4-[[(2R)-2-(dimethylamino)-3-phenylpropyl]carbamoyl]phenyl]furan-2-carboxamide
CID 40820384
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
N-[2-(dimethylamino)-3-phenylpropyl]-2-methylbutanamide
CID 51075787
1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8658729
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea (CID 8678651) is 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea is CN(C)[C@@H](CNC(=S)Nc1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea?
The InChIKey is KFXOKYDOTISNAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22ClN3S/c1-22(2)17(12-14-6-4-3-5-7-14)13-20-18(23)21-16-10-8-15(19)9-11-16/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea?
1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea has a molecular weight of 347.92 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea is sourced from PubChem (CID 8678651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).