1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

C17H18Cl2N2S — CID 2454898

IUPAC1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl2N2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-9-14(18)11-15(16)19/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyGLQAROQVOYCFHD-GFCCVEGCSA-N
MW353.32 g/mol
LogP5.30
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (PubChem CID 2454898) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
PubChem CID2454898
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H18Cl2N2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-9-14(18)11-15(16)19/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyGLQAROQVOYCFHD-GFCCVEGCSA-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'}

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Related Compounds

1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676369
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
4-chloro-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43104795
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
3-(2,4-dichlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2931488
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (CID 2454898) is 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is C[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The InChIKey is GLQAROQVOYCFHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-12(7-8-13-5-3-2-4-6-13)20-17(22)21-16-10-9-14(18)11-15(16)19/h2-6,9-12H,7-8H2,1H3,(H2,20,21,22)/t12-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
1-(2,4-dichlorophenyl)-3-[(2R)-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-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 2454898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).