pyridine-3-carbothioylcarbamic acid

C7H6N2O2S — CID 123277639

IUPACpyridine-3-carbothioylcarbamic acid
SMILESO=C(O)NC(=S)c1cccnc1
InChIInChI=1S/C7H6N2O2S/c10-7(11)9-6(12)5-2-1-3-8-4-5/h1-4H,(H,9,12)(H,10,11)
InChIKeyBTMKIXDWLKVZGK-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.02
Rot. Bonds1

About pyridine-3-carbothioylcarbamic acid

pyridine-3-carbothioylcarbamic acid (PubChem CID 123277639) has the molecular formula C7H6N2O2S and a molecular weight of 182.20 g/mol. Its IUPAC name is pyridine-3-carbothioylcarbamic acid.

Molecular Properties

Compound Namepyridine-3-carbothioylcarbamic acid
PubChem CID123277639
Molecular FormulaC7H6N2O2S
Molecular Weight182.20 g/mol
Exact Mass182.01
IUPAC Namepyridine-3-carbothioylcarbamic acid
SMILESO=C(O)NC(=S)c1cccnc1
InChIInChI=1S/C7H6N2O2S/c10-7(11)9-6(12)5-2-1-3-8-4-5/h1-4H,(H,9,12)(H,10,11)
InChIKeyBTMKIXDWLKVZGK-UHFFFAOYSA-N
XLogP1.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea
CID 7341627
CID 157283677
CID 157283677
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
nickel;pyridine-3-carboxylic acid
CID 174049937
(benzenecarbonothioylamino)-(pyridine-3-carbonyl)azanide;chlorocopper(1+)
CID 163184768
N-propan-2-ylpyridine-3-carbothioamide
CID 10241412
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
benzene;pyridine-3-carboxamide
CID 66766032
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate
CID 134392086

Frequently Asked Questions

What is the IUPAC name of pyridine-3-carbothioylcarbamic acid?
The IUPAC name of pyridine-3-carbothioylcarbamic acid (CID 123277639) is pyridine-3-carbothioylcarbamic acid.
What is the SMILES notation for pyridine-3-carbothioylcarbamic acid?
The canonical SMILES for pyridine-3-carbothioylcarbamic acid is O=C(O)NC(=S)c1cccnc1.
What is the InChIKey of pyridine-3-carbothioylcarbamic acid?
The InChIKey is BTMKIXDWLKVZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2S/c10-7(11)9-6(12)5-2-1-3-8-4-5/h1-4H,(H,9,12)(H,10,11).
What are the key properties of pyridine-3-carbothioylcarbamic acid?
pyridine-3-carbothioylcarbamic acid has a molecular weight of 182.20 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-carbothioylcarbamic acid is sourced from PubChem (CID 123277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).