1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea

C16H15ClF2N2S — CID 8678334

IUPAC1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C16H15ClF2N2S/c1-9-3-5-12(8-14(9)17)21-16(22)20-10(2)13-6-4-11(18)7-15(13)19/h3-8,10H,1-2H3,(H2,20,21,22)/t10-/m1/s1
InChIKeyDXZRZNLJBFVGLX-SNVBAGLBSA-N
MW340.83 g/mol
LogP4.97
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea (PubChem CID 8678334) has the molecular formula C16H15ClF2N2S and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
PubChem CID8678334
Molecular FormulaC16H15ClF2N2S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C16H15ClF2N2S/c1-9-3-5-12(8-14(9)17)21-16(22)20-10(2)13-6-4-11(18)7-15(13)19/h3-8,10H,1-2H3,(H2,20,21,22)/t10-/m1/s1
InChIKeyDXZRZNLJBFVGLX-SNVBAGLBSA-N
XLogP4.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 54.97
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-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8655758
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea
CID 8655777
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
2-(3-chloro-4-methylanilino)-1-(2,4-difluorophenyl)ethanol
CID 60898778
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678369
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
N-(3,4-dichlorophenyl)-2-[[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-methylamino]acetamide
CID 41230794

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea (CID 8678334) is 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea is Cc1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
The InChIKey is DXZRZNLJBFVGLX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15ClF2N2S/c1-9-3-5-12(8-14(9)17)21-16(22)20-10(2)13-6-4-11(18)7-15(13)19/h3-8,10H,1-2H3,(H2,20,21,22)/t10-/m1/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea has a molecular weight of 340.83 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 8678334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).