1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea

C6H11N5S — CID 115583353

IUPAC1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCNC(=S)NCc1nncn1C
InChIInChI=1S/C6H11N5S/c1-7-6(12)8-3-5-10-9-4-11(5)2/h4H,3H2,1-2H3,(H2,7,8,12)
InChIKeyGDZKNHBLKCVCOX-UHFFFAOYSA-N
MW185.26 g/mol
LogP-0.59
Rot. Bonds2

About 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea

1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea (PubChem CID 115583353) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
PubChem CID115583353
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCNC(=S)NCc1nncn1C
InChIInChI=1S/C6H11N5S/c1-7-6(12)8-3-5-10-9-4-11(5)2/h4H,3H2,1-2H3,(H2,7,8,12)
InChIKeyGDZKNHBLKCVCOX-UHFFFAOYSA-N
XLogP-0.59
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 62118665
1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 63330192
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 116508555
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 119129786
1-carbamothioyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cycloheptane-1-carboxamide
CID 62116987
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 115584088
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
The IUPAC name of 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea (CID 115583353) is 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea is CNC(=S)NCc1nncn1C.
What is the InChIKey of 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
The InChIKey is GDZKNHBLKCVCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c1-7-6(12)8-3-5-10-9-4-11(5)2/h4H,3H2,1-2H3,(H2,7,8,12).
What are the key properties of 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea?
1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea has a molecular weight of 185.26 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea is sourced from PubChem (CID 115583353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).