2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide

C14H15N3S — CID 54944427

IUPAC2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide
SMILESCc1cccc(CNc2ncccc2C(N)=S)c1
InChIInChI=1S/C14H15N3S/c1-10-4-2-5-11(8-10)9-17-14-12(13(15)18)6-3-7-16-14/h2-8H,9H2,1H3,(H2,15,18)(H,16,17)
InChIKeyBNCHJRLRZZGMCD-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.64
Rot. Bonds4

About 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide

2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide (PubChem CID 54944427) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide
PubChem CID54944427
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide
SMILESCc1cccc(CNc2ncccc2C(N)=S)c1
InChIInChI=1S/C14H15N3S/c1-10-4-2-5-11(8-10)9-17-14-12(13(15)18)6-3-7-16-14/h2-8H,9H2,1H3,(H2,15,18)(H,16,17)
InChIKeyBNCHJRLRZZGMCD-UHFFFAOYSA-N
XLogP2.64
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylphenyl)ethylamino]pyridine-3-carboxamide
CID 62315021
2-(methylamino)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 62179516
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 114183857
2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
CID 103461840
2-chloro-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 43689842
2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
CID 83144500
2-ethoxy-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 43706224
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928607
2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 28527658
N-[(3-chlorophenyl)methyl]-3-methylpyridin-2-amine
CID 60704963
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]pyridine-3-carboxamide
CID 114180640
methyl 2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 60724684

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide?
The IUPAC name of 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide (CID 54944427) is 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide is Cc1cccc(CNc2ncccc2C(N)=S)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide?
The InChIKey is BNCHJRLRZZGMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-4-2-5-11(8-10)9-17-14-12(13(15)18)6-3-7-16-14/h2-8H,9H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide?
2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide has a molecular weight of 257.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 54944427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).