N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide

C10H18N2S — CID 127012113

IUPACN-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CC=CCC1
InChIInChI=1S/C10H18N2S/c1-9(2)8-11-10(13)12-6-4-3-5-7-12/h3-4,9H,5-8H2,1-2H3,(H,11,13)
InChIKeyXKLXFXGISWHEQG-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.78
Rot. Bonds2

About N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide

N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide (PubChem CID 127012113) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
PubChem CID127012113
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC NameN-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CC=CCC1
InChIInChI=1S/C10H18N2S/c1-9(2)8-11-10(13)12-6-4-3-5-7-12/h3-4,9H,5-8H2,1-2H3,(H,11,13)
InChIKeyXKLXFXGISWHEQG-UHFFFAOYSA-N
XLogP1.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyrimidinethione, 3,4-dihydro-1-propyl-4,4,6-trimethyl-
CID 3038099
2(1H)-Pyrimidinethione, 3,4-dihydro-1-isobutyl-4,4,6-trimethyl-
CID 3038413
4,4,6-Trimethyl-1-(prop-2-EN-1-YL)-1,2,3,4-tetrahydropyrimidine-2-thione
CID 686409
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131129978
(Z)-1-N'-(cycloprop-2-en-1-ylmethyl)-1-N,1-N'-dimethylpent-2-ene-1,1-diamine
CID 132125680
N,3-dimethyl-N-propyl-1,2,3,6-tetrahydropyridin-6-amine
CID 148391658
1-Ethyl-1-(4-methylpent-2-enyl)thiourea
CID 165175592
4-Methylpent-2-enylthiourea
CID 165175600
1,1-Bis(2-methylpropyl)-3-prop-2-enylthiourea
CID 4168645
N-methyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 13034316

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
The IUPAC name of N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide (CID 127012113) is N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide.
What is the SMILES notation for N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
The canonical SMILES for N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide is CC(C)CNC(=S)N1CC=CCC1.
What is the InChIKey of N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
The InChIKey is XKLXFXGISWHEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9(2)8-11-10(13)12-6-4-3-5-7-12/h3-4,9H,5-8H2,1-2H3,(H,11,13).
What are the key properties of N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide?
N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide has a molecular weight of 198.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3,6-dihydro-2H-pyridine-1-carbothioamide is sourced from PubChem (CID 127012113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).