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

C15H17N3S — CID 61449401

IUPAC4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
SMILESCCN(Cc1ccncc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H17N3S/c1-2-18(11-12-7-9-17-10-8-12)14-5-3-13(4-6-14)15(16)19/h3-10H,2,11H2,1H3,(H2,16,19)
InChIKeyNZRWICNMKQUBND-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.74
Rot. Bonds5

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

4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide (PubChem CID 61449401) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
PubChem CID61449401
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
SMILESCCN(Cc1ccncc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H17N3S/c1-2-18(11-12-7-9-17-10-8-12)14-5-3-13(4-6-14)15(16)19/h3-10H,2,11H2,1H3,(H2,16,19)
InChIKeyNZRWICNMKQUBND-UHFFFAOYSA-N
XLogP2.74
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.74
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-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 61449400
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide
CID 61449365
4-[ethyl(pyridin-4-ylmethyl)amino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81272941
4-[(4-amino-N-ethylanilino)methyl]benzamide
CID 63233885
1-[2-amino-4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]ethanone
CID 104528528
2-N-ethyl-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 54948094
4-(aminomethyl)-3-chloro-N-ethyl-N-(pyridin-4-ylmethyl)aniline
CID 62944857
4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398830
[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate
CID 168679323
6-[(1R)-1-aminopropyl]-N-ethyl-N-(pyridin-4-ylmethyl)pyridin-3-amine
CID 103937134

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide (CID 61449401) is 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide is CCN(Cc1ccncc1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is NZRWICNMKQUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-2-18(11-12-7-9-17-10-8-12)14-5-3-13(4-6-14)15(16)19/h3-10H,2,11H2,1H3,(H2,16,19).
What are the key properties of 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide?
4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 61449401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).