4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide

C13H12ClN3S — CID 62971088

IUPAC4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C13H12ClN3S/c1-17(12-7-4-10(14)8-16-12)11-5-2-9(3-6-11)13(15)18/h2-8H,1H3,(H2,15,18)
InChIKeyQOXUJFUZPAJOEU-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.14
Rot. Bonds3

About 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide

4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide (PubChem CID 62971088) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
PubChem CID62971088
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C13H12ClN3S/c1-17(12-7-4-10(14)8-16-12)11-5-2-9(3-6-11)13(15)18/h2-8H,1H3,(H2,15,18)
InChIKeyQOXUJFUZPAJOEU-UHFFFAOYSA-N
XLogP3.14
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide (CID 62971088) is 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1)c1ccc(Cl)cn1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The InChIKey is QOXUJFUZPAJOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-17(12-7-4-10(14)8-16-12)11-5-2-9(3-6-11)13(15)18/h2-8H,1H3,(H2,15,18).
What are the key properties of 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide has a molecular weight of 277.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62971088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).