1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea

C16H19N3S — CID 100614381

IUPAC1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
SMILESCc1cccc(CCCNC(=S)Nc2ccncc2)c1
InChIInChI=1S/C16H19N3S/c1-13-4-2-5-14(12-13)6-3-9-18-16(20)19-15-7-10-17-11-8-15/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H2,17,18,19,20)
InChIKeyHVCYGLGEICTORM-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.31
Rot. Bonds5

About 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea

1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea (PubChem CID 100614381) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
PubChem CID100614381
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
SMILESCc1cccc(CCCNC(=S)Nc2ccncc2)c1
InChIInChI=1S/C16H19N3S/c1-13-4-2-5-14(12-13)6-3-9-18-16(20)19-15-7-10-17-11-8-15/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H2,17,18,19,20)
InChIKeyHVCYGLGEICTORM-UHFFFAOYSA-N
XLogP3.31
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100614312
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
N-[2-(3-methylphenyl)ethyl]pyridin-4-amine
CID 62315390
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-[3-(furan-2-yl)propyl]-3-pyridin-4-ylthiourea
CID 100756414
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100694071
N-[3-(3-methylphenyl)propyl]pyrazine-2-carboxamide
CID 110661159

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea (CID 100614381) is 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea is Cc1cccc(CCCNC(=S)Nc2ccncc2)c1.
What is the InChIKey of 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea?
The InChIKey is HVCYGLGEICTORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-13-4-2-5-14(12-13)6-3-9-18-16(20)19-15-7-10-17-11-8-15/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea?
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea has a molecular weight of 285.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 100614381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).