N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide

C12H13N5OS2 — CID 65216045

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
SMILESNC(=S)CCN(Cc1cccnc1)C(=O)c1csnn1
InChIInChI=1S/C12H13N5OS2/c13-11(19)3-5-17(7-9-2-1-4-14-6-9)12(18)10-8-20-16-15-10/h1-2,4,6,8H,3,5,7H2,(H2,13,19)
InChIKeyWCARFUJIAZWQKQ-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.25
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide (PubChem CID 65216045) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
PubChem CID65216045
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
SMILESNC(=S)CCN(Cc1cccnc1)C(=O)c1csnn1
InChIInChI=1S/C12H13N5OS2/c13-11(19)3-5-17(7-9-2-1-4-14-6-9)12(18)10-8-20-16-15-10/h1-2,4,6,8H,3,5,7H2,(H2,13,19)
InChIKeyWCARFUJIAZWQKQ-UHFFFAOYSA-N
XLogP1.25
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 42796243
N-benzyl-N-(2-chloroethyl)thiadiazole-4-carboxamide
CID 65216361
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide
CID 80587184
N-benzyl-N-butylthiadiazole-4-carboxamide
CID 42789403
N-propyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 29151812
3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 79399337
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
N-[(1R)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 51685902
3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 3222562
1-amino-1-(pyridin-3-ylmethyl)urea
CID 155026143

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide (CID 65216045) is N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide is NC(=S)CCN(Cc1cccnc1)C(=O)c1csnn1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
The InChIKey is WCARFUJIAZWQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS2/c13-11(19)3-5-17(7-9-2-1-4-14-6-9)12(18)10-8-20-16-15-10/h1-2,4,6,8H,3,5,7H2,(H2,13,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 65216045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).