5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide

C7H11N5S — CID 71484987

IUPAC5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide
SMILESC=C(C)CNC(=S)n1ncnc1N
InChIInChI=1S/C7H11N5S/c1-5(2)3-9-7(13)12-6(8)10-4-11-12/h4H,1,3H2,2H3,(H,9,13)(H2,8,10,11)
InChIKeyBXESTWNSJKRJJO-UHFFFAOYSA-N
MW197.27 g/mol
LogP0.16
Rot. Bonds2

About 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide

5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide (PubChem CID 71484987) has the molecular formula C7H11N5S and a molecular weight of 197.27 g/mol. Its IUPAC name is 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide
PubChem CID71484987
Molecular FormulaC7H11N5S
Molecular Weight197.27 g/mol
Exact Mass197.07
IUPAC Name5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide
SMILESC=C(C)CNC(=S)n1ncnc1N
InChIInChI=1S/C7H11N5S/c1-5(2)3-9-7(13)12-6(8)10-4-11-12/h4H,1,3H2,2H3,(H,9,13)(H2,8,10,11)
InChIKeyBXESTWNSJKRJJO-UHFFFAOYSA-N
XLogP0.16
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-1-[n-propylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10773875
5-amino-N-butyl-1,2,4-triazole-1-carbothioamide
CID 10845693
3-amino-N-prop-2-enyl-1,2,4-triazole-1-carbothioamide
CID 5030167
3-amino-1-[n-propylamino(thiocarbonyl)]-1H-1,2,4-triazole
CID 10845217
1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 4243256
[(2-Methylprop-2-enyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 5129435
3-amino-N-butyl-1,2,4-triazole-1-carbothioamide
CID 10559923
N-methyl-2-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine
CID 103071548
1-(2-Methylprop-2-en-1-yl)-1H-1,2,4-triazol-3-amine
CID 130848369

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide (CID 71484987) is 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide is C=C(C)CNC(=S)n1ncnc1N.
What is the InChIKey of 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide?
The InChIKey is BXESTWNSJKRJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5S/c1-5(2)3-9-7(13)12-6(8)10-4-11-12/h4H,1,3H2,2H3,(H,9,13)(H2,8,10,11).
What are the key properties of 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide?
5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide has a molecular weight of 197.27 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-methylprop-2-enyl)-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 71484987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).