1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea

C17H18Cl2N2S — CID 19651830

IUPAC1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCC(CCc1ccccc1)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H18Cl2N2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-14(18)9-15(19)11-16/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)
InChIKeyHMXZTTKZWPYWGR-UHFFFAOYSA-N
MW353.32 g/mol
LogP5.30
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea

1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea (PubChem CID 19651830) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
PubChem CID19651830
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCC(CCc1ccccc1)NC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H18Cl2N2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-14(18)9-15(19)11-16/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)
InChIKeyHMXZTTKZWPYWGR-UHFFFAOYSA-N
XLogP5.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.32
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
(2S)-2-amino-N-(3,5-dichlorophenyl)-4-phenylbutanamide
CID 104983740

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea (CID 19651830) is 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea is CC(CCc1ccccc1)NC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea?
The InChIKey is HMXZTTKZWPYWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-14(18)9-15(19)11-16/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea?
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea has a molecular weight of 353.32 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea is sourced from PubChem (CID 19651830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).