3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide

C12H17N3S — CID 114288566

IUPAC3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide
SMILESCCN(CC1CC1)c1cnccc1C(N)=S
InChIInChI=1S/C12H17N3S/c1-2-15(8-9-3-4-9)11-7-14-6-5-10(11)12(13)16/h5-7,9H,2-4,8H2,1H3,(H2,13,16)
InChIKeyUQDQKTJWVHMDNV-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.95
Rot. Bonds5

About 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide

3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide (PubChem CID 114288566) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide
PubChem CID114288566
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide
SMILESCCN(CC1CC1)c1cnccc1C(N)=S
InChIInChI=1S/C12H17N3S/c1-2-15(8-9-3-4-9)11-7-14-6-5-10(11)12(13)16/h5-7,9H,2-4,8H2,1H3,(H2,13,16)
InChIKeyUQDQKTJWVHMDNV-UHFFFAOYSA-N
XLogP1.95
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.95
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

3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 114288289
3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethylpyridin-4-amine
CID 81247312
3-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carbothioamide
CID 113269575
4-N-(cyclobutylmethyl)-4-N-ethylpyridine-3,4-diamine
CID 107397217
N-(cyclopropylmethyl)-N-ethyl-4-(methylaminomethyl)pyridin-3-amine
CID 105073981
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
4-[cyclobutylmethyl(ethyl)amino]pyridine-3-carboxylic acid
CID 107399152
3-[methyl-(4-methylcyclohexyl)amino]pyridine-4-carbothioamide
CID 114288280
2-[butyl-(4-carbamothioyl-3-pyridinyl)amino]acetamide
CID 113269629
4-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-N-ethylpyridin-3-amine
CID 105073982
3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
CID 114288238

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide (CID 114288566) is 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide is CCN(CC1CC1)c1cnccc1C(N)=S.
What is the InChIKey of 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide?
The InChIKey is UQDQKTJWVHMDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-2-15(8-9-3-4-9)11-7-14-6-5-10(11)12(13)16/h5-7,9H,2-4,8H2,1H3,(H2,13,16).
What are the key properties of 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide?
3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide has a molecular weight of 235.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).