4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide

C12H15N5O2S2 — CID 64529596

IUPAC4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H15N5O2S2/c13-12(20)9-3-5-10(6-4-9)21(18,19)16-7-1-2-11-14-8-15-17-11/h3-6,8,16H,1-2,7H2,(H2,13,20)(H,14,15,17)
InChIKeyIQHSGYPBCMDIHM-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.35
Rot. Bonds7

About 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide

4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide (PubChem CID 64529596) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
PubChem CID64529596
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Name4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H15N5O2S2/c13-12(20)9-3-5-10(6-4-9)21(18,19)16-7-1-2-11-14-8-15-17-11/h3-6,8,16H,1-2,7H2,(H2,13,20)(H,14,15,17)
InChIKeyIQHSGYPBCMDIHM-UHFFFAOYSA-N
XLogP0.35
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyanomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 79186384
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969
4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzamide
CID 54883543
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
5-amino-2-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517233
5-amino-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyrazole-4-sulfonamide
CID 64517232
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 64547602
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531771
5-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-sulfonamide
CID 64531762
2-amino-4-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64517997
1-(2-aminoethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazole-4-sulfonamide
CID 106068103

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide (CID 64529596) is 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)NCCCc2ncn[nH]2)cc1.
What is the InChIKey of 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide?
The InChIKey is IQHSGYPBCMDIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c13-12(20)9-3-5-10(6-4-9)21(18,19)16-7-1-2-11-14-8-15-17-11/h3-6,8,16H,1-2,7H2,(H2,13,20)(H,14,15,17).
What are the key properties of 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide?
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide has a molecular weight of 325.42 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 64529596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).