N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide

C13H12N4O4S2 — CID 169359557

IUPACN-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESNC(=S)Nc1ccc(S(=O)(=O)NC(=O)c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C13H12N4O4S2/c14-13(22)15-10-3-5-11(6-4-10)23(20,21)16-12(18)9-2-1-7-17(19)8-9/h1-8H,(H,16,18)(H3,14,15,22)
InChIKeyUVCPGIQVKLBWPM-UHFFFAOYSA-N
MW352.40 g/mol
LogP0.09
Rot. Bonds4

About N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide

N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 169359557) has the molecular formula C13H12N4O4S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID169359557
Molecular FormulaC13H12N4O4S2
Molecular Weight352.40 g/mol
Exact Mass352.03
IUPAC NameN-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESNC(=S)Nc1ccc(S(=O)(=O)NC(=O)c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C13H12N4O4S2/c14-13(22)15-10-3-5-11(6-4-10)23(20,21)16-12(18)9-2-1-7-17(19)8-9/h1-8H,(H,16,18)(H3,14,15,22)
InChIKeyUVCPGIQVKLBWPM-UHFFFAOYSA-N
XLogP0.09
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide (CID 169359557) is N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide is NC(=S)Nc1ccc(S(=O)(=O)NC(=O)c2ccc[n+]([O-])c2)cc1.
What is the InChIKey of N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is UVCPGIQVKLBWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S2/c14-13(22)15-10-3-5-11(6-4-10)23(20,21)16-12(18)9-2-1-7-17(19)8-9/h1-8H,(H,16,18)(H3,14,15,22).
What are the key properties of N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide?
N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(carbamothioylamino)phenyl]sulfonyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 169359557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).