1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea

C16H12ClN3S — CID 19686288

IUPAC1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1ccc(Cl)cn1)Nc1cccc2ccccc12
InChIInChI=1S/C16H12ClN3S/c17-12-8-9-15(18-10-12)20-16(21)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,18,19,20,21)
InChIKeyOJSYSPPMEKQWLL-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.70
Rot. Bonds2

About 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea

1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea (PubChem CID 19686288) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
PubChem CID19686288
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1ccc(Cl)cn1)Nc1cccc2ccccc12
InChIInChI=1S/C16H12ClN3S/c17-12-8-9-15(18-10-12)20-16(21)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,18,19,20,21)
InChIKeyOJSYSPPMEKQWLL-UHFFFAOYSA-N
XLogP4.70
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.70
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

N-(5-chloro-2-pyridinyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9456862
1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 971924
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
5-chloro-N-(naphthalen-1-ylmethyl)pyridin-2-amine
CID 55068293
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
2-(4-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4632228
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2079261
1-naphthalen-1-yl-3-(2,3,5,6-tetrafluorophenyl)thiourea
CID 17298792
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 112815636

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea (CID 19686288) is 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea is S=C(Nc1ccc(Cl)cn1)Nc1cccc2ccccc12.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea?
The InChIKey is OJSYSPPMEKQWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c17-12-8-9-15(18-10-12)20-16(21)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,18,19,20,21).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea?
1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea has a molecular weight of 313.81 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 19686288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).