N-propan-2-ylpyridine-3-carbothioamide

C9H12N2S — CID 10241412

IUPACN-propan-2-ylpyridine-3-carbothioamide
SMILESCC(C)NC(=S)c1cccnc1
InChIInChI=1S/C9H12N2S/c1-7(2)11-9(12)8-4-3-5-10-6-8/h3-7H,1-2H3,(H,11,12)
InChIKeyFGEXKYCGODMVLU-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.76
Rot. Bonds2

About N-propan-2-ylpyridine-3-carbothioamide

N-propan-2-ylpyridine-3-carbothioamide (PubChem CID 10241412) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is N-propan-2-ylpyridine-3-carbothioamide.

Molecular Properties

Compound NameN-propan-2-ylpyridine-3-carbothioamide
PubChem CID10241412
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC NameN-propan-2-ylpyridine-3-carbothioamide
SMILESCC(C)NC(=S)c1cccnc1
InChIInChI=1S/C9H12N2S/c1-7(2)11-9(12)8-4-3-5-10-6-8/h3-7H,1-2H3,(H,11,12)
InChIKeyFGEXKYCGODMVLU-UHFFFAOYSA-N
XLogP1.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate
CID 131844422
1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea
CID 7341627
1-pyridin-3-ylethanethione
CID 11815891
ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate
CID 134392086
pyridine-3-carbothioylcarbamic acid
CID 123277639
N-[(2S)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 54216769
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
(propan-2-ylamino) pyridine-3-carboxylate
CID 144881639
N-propan-2-yl-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzamide
CID 136519238
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 51172762
N-propan-2-yl-2-[[(1R)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404015
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815

Frequently Asked Questions

What is the IUPAC name of N-propan-2-ylpyridine-3-carbothioamide?
The IUPAC name of N-propan-2-ylpyridine-3-carbothioamide (CID 10241412) is N-propan-2-ylpyridine-3-carbothioamide.
What is the SMILES notation for N-propan-2-ylpyridine-3-carbothioamide?
The canonical SMILES for N-propan-2-ylpyridine-3-carbothioamide is CC(C)NC(=S)c1cccnc1.
What is the InChIKey of N-propan-2-ylpyridine-3-carbothioamide?
The InChIKey is FGEXKYCGODMVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-7(2)11-9(12)8-4-3-5-10-6-8/h3-7H,1-2H3,(H,11,12).
What are the key properties of N-propan-2-ylpyridine-3-carbothioamide?
N-propan-2-ylpyridine-3-carbothioamide has a molecular weight of 180.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-ylpyridine-3-carbothioamide is sourced from PubChem (CID 10241412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).