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

C15H16ClN3S — CID 100673409

IUPAC1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
SMILESS=C(NCCCc1ccc(Cl)cc1)Nc1ccncc1
InChIInChI=1S/C15H16ClN3S/c16-13-5-3-12(4-6-13)2-1-9-18-15(20)19-14-7-10-17-11-8-14/h3-8,10-11H,1-2,9H2,(H2,17,18,19,20)
InChIKeyLQIZBCMZVVLZTL-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.65
Rot. Bonds5

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

1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea (PubChem CID 100673409) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
PubChem CID100673409
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
SMILESS=C(NCCCc1ccc(Cl)cc1)Nc1ccncc1
InChIInChI=1S/C15H16ClN3S/c16-13-5-3-12(4-6-13)2-1-9-18-15(20)19-14-7-10-17-11-8-14/h3-8,10-11H,1-2,9H2,(H2,17,18,19,20)
InChIKeyLQIZBCMZVVLZTL-UHFFFAOYSA-N
XLogP3.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.65
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-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-(furan-2-yl)propyl]-3-pyridin-4-ylthiourea
CID 100756414
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-pyridin-4-ylthiourea
CID 100772553
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea (CID 100673409) is 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea is S=C(NCCCc1ccc(Cl)cc1)Nc1ccncc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea?
The InChIKey is LQIZBCMZVVLZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c16-13-5-3-12(4-6-13)2-1-9-18-15(20)19-14-7-10-17-11-8-14/h3-8,10-11H,1-2,9H2,(H2,17,18,19,20).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea?
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea has a molecular weight of 305.83 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 100673409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).