4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide

C14H15N3S — CID 43564551

IUPAC4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccncc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H15N3S/c1-17(10-11-6-8-16-9-7-11)13-4-2-12(3-5-13)14(15)18/h2-9H,10H2,1H3,(H2,15,18)
InChIKeyGORRPIMVWWUKRW-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.35
Rot. Bonds4

About 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide

4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide (PubChem CID 43564551) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
PubChem CID43564551
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccncc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H15N3S/c1-17(10-11-6-8-16-9-7-11)13-4-2-12(3-5-13)14(15)18/h2-9H,10H2,1H3,(H2,15,18)
InChIKeyGORRPIMVWWUKRW-UHFFFAOYSA-N
XLogP2.35
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 61449401
4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 54987161
4-[(4-fluoro-N-methylanilino)methyl]pyridine-2-carbothioamide
CID 63883459
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62970187
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
N-benzyl-N-methyl-4-pyridin-4-ylaniline
CID 23466191
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
4-pyridin-4-ylbenzenecarbothioamide
CID 87543159
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide (CID 43564551) is 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide is CN(Cc1ccncc1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is GORRPIMVWWUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-17(10-11-6-8-16-9-7-11)13-4-2-12(3-5-13)14(15)18/h2-9H,10H2,1H3,(H2,15,18).
What are the key properties of 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 257.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 43564551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).