1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea

C18H23N3S — CID 100731749

IUPAC1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCC[C@@H](NC(=S)Nc1ncccc1C)c1ccc(C)c(C)c1
InChIInChI=1S/C18H23N3S/c1-5-16(15-9-8-12(2)14(4)11-15)20-18(22)21-17-13(3)7-6-10-19-17/h6-11,16H,5H2,1-4H3,(H2,19,20,21,22)/t16-/m1/s1
InChIKeyMBFGKXIJLBNCQS-MRXNPFEDSA-N
MW313.47 g/mol
LogP4.44
Rot. Bonds4

About 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea

1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 100731749) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID100731749
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCC[C@@H](NC(=S)Nc1ncccc1C)c1ccc(C)c(C)c1
InChIInChI=1S/C18H23N3S/c1-5-16(15-9-8-12(2)14(4)11-15)20-18(22)21-17-13(3)7-6-10-19-17/h6-11,16H,5H2,1-4H3,(H2,19,20,21,22)/t16-/m1/s1
InChIKeyMBFGKXIJLBNCQS-MRXNPFEDSA-N
XLogP4.44
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.44
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-[1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 133216504
1-(3-methoxy-2-pyridinyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651701
1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
CID 133216449
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methylphenyl)thiourea
CID 100730538
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216307
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100647125
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(3-methoxy-2-pyridinyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216727
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(8-methoxyquinolin-5-yl)thiourea
CID 100734726
1-butyl-3-(3-methyl-2-pyridinyl)thiourea
CID 19685982
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)propyl]thiourea
CID 100731065
1-[(1S)-1-(4-methylphenyl)propyl]-3-pyridin-3-ylthiourea
CID 100651617

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea (CID 100731749) is 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea is CC[C@@H](NC(=S)Nc1ncccc1C)c1ccc(C)c(C)c1.
What is the InChIKey of 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is MBFGKXIJLBNCQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3S/c1-5-16(15-9-8-12(2)14(4)11-15)20-18(22)21-17-13(3)7-6-10-19-17/h6-11,16H,5H2,1-4H3,(H2,19,20,21,22)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea?
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 313.47 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100731749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).