5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide

C12H15N7S2 — CID 10734559

IUPAC5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)Nc1ccc(-c2nc(N)n(C(=S)NC)n2)cc1
InChIInChI=1S/C12H15N7S2/c1-14-11(20)16-8-5-3-7(4-6-8)9-17-10(13)19(18-9)12(21)15-2/h3-6H,1-2H3,(H,15,21)(H2,13,17,18)(H2,14,16,20)
InChIKeyYCQOPOIWRUBIBC-UHFFFAOYSA-N
MW321.44 g/mol
LogP0.80
Rot. Bonds2

About 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide

5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide (PubChem CID 10734559) has the molecular formula C12H15N7S2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide
PubChem CID10734559
Molecular FormulaC12H15N7S2
Molecular Weight321.44 g/mol
Exact Mass321.08
IUPAC Name5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)Nc1ccc(-c2nc(N)n(C(=S)NC)n2)cc1
InChIInChI=1S/C12H15N7S2/c1-14-11(20)16-8-5-3-7(4-6-8)9-17-10(13)19(18-9)12(21)15-2/h3-6H,1-2H3,(H,15,21)(H2,13,17,18)(H2,14,16,20)
InChIKeyYCQOPOIWRUBIBC-UHFFFAOYSA-N
XLogP0.80
TPSA92.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 509132
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
5-(Methylamino)-2-(4-methylphenyl)-3-phenyl-1,2lambda5,4-thiadiazol-2-ylium bromide
CID 12006282
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 22493225
5-(4-methylphenyl)-N-phenyl-1H-1,2,4-triazol-3-amine
CID 2951125
1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 2331594
4-[bis(dimethylamino)phosphoryl]-N,5-diphenyl-1,2,4-triazol-3-amine
CID 286141
N-[4-(dimethylamino)benzyl]-1-(methylsulfonyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2972530
1-[4-(5-Benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-thiourea
CID 3001227
5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide
CID 10752113
5-Amino-3-(4-aminophenyl)-N-methyl-1H-1,2,4-triazole-1-carbothioamide
CID 10776942
5-amino-N-methyl-3-(4-methylphenyl)-1,2,4-triazole-1-carbothioamide
CID 10824397

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide (CID 10734559) is 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide is CNC(=S)Nc1ccc(-c2nc(N)n(C(=S)NC)n2)cc1.
What is the InChIKey of 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide?
The InChIKey is YCQOPOIWRUBIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7S2/c1-14-11(20)16-8-5-3-7(4-6-8)9-17-10(13)19(18-9)12(21)15-2/h3-6H,1-2H3,(H,15,21)(H2,13,17,18)(H2,14,16,20).
What are the key properties of 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide?
5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide has a molecular weight of 321.44 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-3-[4-(methylcarbamothioylamino)phenyl]-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10734559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).