1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea

C19H23FN2S — CID 100746704

IUPAC1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2cccc(F)c2)C(C)C)c(C)c1
InChIInChI=1S/C19H23FN2S/c1-12(2)18(17-9-8-13(3)10-14(17)4)22-19(23)21-16-7-5-6-15(20)11-16/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m1/s1
InChIKeyPMNGZZUCYPRPIT-GOSISDBHSA-N
MW330.47 g/mol
LogP5.13
Rot. Bonds4

About 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea

1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea (PubChem CID 100746704) has the molecular formula C19H23FN2S and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
PubChem CID100746704
Molecular FormulaC19H23FN2S
Molecular Weight330.47 g/mol
Exact Mass330.16
IUPAC Name1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
SMILESCc1ccc([C@H](NC(=S)Nc2cccc(F)c2)C(C)C)c(C)c1
InChIInChI=1S/C19H23FN2S/c1-12(2)18(17-9-8-13(3)10-14(17)4)22-19(23)21-16-7-5-6-15(20)11-16/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m1/s1
InChIKeyPMNGZZUCYPRPIT-GOSISDBHSA-N
XLogP5.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.13
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-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100747030
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746759
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746688
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218188
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100746717
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea (CID 100746704) is 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea is Cc1ccc([C@H](NC(=S)Nc2cccc(F)c2)C(C)C)c(C)c1.
What is the InChIKey of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is PMNGZZUCYPRPIT-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23FN2S/c1-12(2)18(17-9-8-13(3)10-14(17)4)22-19(23)21-16-7-5-6-15(20)11-16/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea?
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 330.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 100746704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).