4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide

C13H11N3O2S — CID 55156079

IUPAC4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C13H11N3O2S/c14-13(19)10-5-9(3-4-15-10)16-8-1-2-11-12(6-8)18-7-17-11/h1-6H,7H2,(H2,14,19)(H,15,16)
InChIKeySWDKFMVSANLWHL-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.19
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide

4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide (PubChem CID 55156079) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
PubChem CID55156079
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C13H11N3O2S/c14-13(19)10-5-9(3-4-15-10)16-8-1-2-11-12(6-8)18-7-17-11/h1-6H,7H2,(H2,14,19)(H,15,16)
InChIKeySWDKFMVSANLWHL-UHFFFAOYSA-N
XLogP2.19
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
CID 43143014
4-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 109219950
4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
CID 81278869
4-(4-propan-2-ylanilino)pyridine-2-carbothioamide
CID 55157612
N-(1,3-benzodioxol-5-yl)-4-(3-methylanilino)pyridine-2-carboxamide
CID 109219186
4-(thiophen-3-ylamino)pyridine-2-carbothioamide
CID 66356058
4-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109209418
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218171
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213829
N-(1,3-benzodioxol-5-yl)-4-(2,6-difluoroanilino)pyridine-2-carboxamide
CID 109222503
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-(1,3-benzodioxol-5-ylamino)-N-(2-methyl-6-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109220544

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide (CID 55156079) is 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide is NC(=S)c1cc(Nc2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide?
The InChIKey is SWDKFMVSANLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-13(19)10-5-9(3-4-15-10)16-8-1-2-11-12(6-8)18-7-17-11/h1-6H,7H2,(H2,14,19)(H,15,16).
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide?
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide has a molecular weight of 273.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 55156079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).