1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea

C15H16ClN3S — CID 100672338

IUPAC1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCCCc1ccccc1Cl)Nc1cccnc1
InChIInChI=1S/C15H16ClN3S/c16-14-8-2-1-5-12(14)6-3-10-18-15(20)19-13-7-4-9-17-11-13/h1-2,4-5,7-9,11H,3,6,10H2,(H2,18,19,20)
InChIKeyDZISXMFTZQISTQ-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.65
Rot. Bonds5

About 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea

1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea (PubChem CID 100672338) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
PubChem CID100672338
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
SMILESS=C(NCCCc1ccccc1Cl)Nc1cccnc1
InChIInChI=1S/C15H16ClN3S/c16-14-8-2-1-5-12(14)6-3-10-18-15(20)19-13-7-4-9-17-11-13/h1-2,4-5,7-9,11H,3,6,10H2,(H2,18,19,20)
InChIKeyDZISXMFTZQISTQ-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-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100672322
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
1-prop-2-ynyl-3-pyridin-3-ylthiourea
CID 130744162
1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
CID 19704090
1-[2-(naphthalen-1-ylamino)ethyl]-3-pyridin-3-ylthiourea
CID 4829929
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
CID 1253409
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-pyridin-3-ylthiourea
CID 133154592
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea (CID 100672338) is 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea is S=C(NCCCc1ccccc1Cl)Nc1cccnc1.
What is the InChIKey of 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea?
The InChIKey is DZISXMFTZQISTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c16-14-8-2-1-5-12(14)6-3-10-18-15(20)19-13-7-4-9-17-11-13/h1-2,4-5,7-9,11H,3,6,10H2,(H2,18,19,20).
What are the key properties of 1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea?
1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-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-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 100672338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).