2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide

C12H17N3S2 — CID 114116385

IUPAC2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide
SMILESCSC1(CNc2ncccc2C(N)=S)CCC1
InChIInChI=1S/C12H17N3S2/c1-17-12(5-3-6-12)8-15-11-9(10(13)16)4-2-7-14-11/h2,4,7H,3,5-6,8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyNDXCIQWOGZRXBG-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.41
Rot. Bonds5

About 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide

2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide (PubChem CID 114116385) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide
PubChem CID114116385
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide
SMILESCSC1(CNc2ncccc2C(N)=S)CCC1
InChIInChI=1S/C12H17N3S2/c1-17-12(5-3-6-12)8-15-11-9(10(13)16)4-2-7-14-11/h2,4,7H,3,5-6,8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyNDXCIQWOGZRXBG-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide
CID 114116400
2-(2,2-dimethylbutylamino)pyridine-3-carbothioamide
CID 103461840
N-[(1-methylsulfanylcyclobutyl)methyl]pyridazin-3-amine
CID 107268844
1-[[(3-carbamoyl-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 113309120
2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
CID 83144500
5-amino-6-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-2-carboxamide
CID 114117491
2-[(4-methyloxan-4-yl)methylamino]pyridine-3-carboxamide
CID 113253039
3-bromo-4-methyl-N-[(1-methylsulfanylcyclohexyl)methyl]pyridin-2-amine
CID 114117198
3-[(1-methylsulfanylcyclohexyl)methylamino]pyridine-2-carboxylic acid
CID 114117682
2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide
CID 79877924
2-[(2,2,3,3-tetramethylcyclopropyl)amino]pyridine-3-carbothioamide
CID 79362302
2-[(3-methylphenyl)methylamino]pyridine-3-carbothioamide
CID 54944427

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide?
The IUPAC name of 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide (CID 114116385) is 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide is CSC1(CNc2ncccc2C(N)=S)CCC1.
What is the InChIKey of 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide?
The InChIKey is NDXCIQWOGZRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-17-12(5-3-6-12)8-15-11-9(10(13)16)4-2-7-14-11/h2,4,7H,3,5-6,8H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide?
2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide has a molecular weight of 267.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfanylcyclobutyl)methylamino]pyridine-3-carbothioamide is sourced from PubChem (CID 114116385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).