3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide

C15H13F2N7O2S2 — CID 5330814

IUPAC3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1
InChIInChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-14(22-13(18)23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKeyUPNMPXFYMWBVBA-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.77
Rot. Bonds4

About 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide

3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide (PubChem CID 5330814) has the molecular formula C15H13F2N7O2S2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide
PubChem CID5330814
Molecular FormulaC15H13F2N7O2S2
Molecular Weight425.45 g/mol
Exact Mass425.05
IUPAC Name3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1
InChIInChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-14(22-13(18)23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKeyUPNMPXFYMWBVBA-UHFFFAOYSA-N
XLogP1.77
TPSA140.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide (CID 5330814) is 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1.
What is the InChIKey of 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide?
The InChIKey is UPNMPXFYMWBVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-14(22-13(18)23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23).
What are the key properties of 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide?
3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide has a molecular weight of 425.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,6-difluorophenyl)-5-(4-sulfamoylanilino)-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 5330814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).