S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate

C7H12N4OS — CID 134938456

IUPACS-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate
SMILESCSC(=O)NNc1cc(C)nn1C
InChIInChI=1S/C7H12N4OS/c1-5-4-6(11(2)10-5)8-9-7(12)13-3/h4,8H,1-3H3,(H,9,12)
InChIKeyBUMWJKMKXLNXOG-UHFFFAOYSA-N
MW200.27 g/mol
LogP1.13
Rot. Bonds2

About S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate

S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate (PubChem CID 134938456) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate
PubChem CID134938456
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC NameS-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate
SMILESCSC(=O)NNc1cc(C)nn1C
InChIInChI=1S/C7H12N4OS/c1-5-4-6(11(2)10-5)8-9-7(12)13-3/h4,8H,1-3H3,(H,9,12)
InChIKeyBUMWJKMKXLNXOG-UHFFFAOYSA-N
XLogP1.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate?
The IUPAC name of S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate (CID 134938456) is S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate.
What is the SMILES notation for S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate?
The canonical SMILES for S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate is CSC(=O)NNc1cc(C)nn1C.
What is the InChIKey of S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate?
The InChIKey is BUMWJKMKXLNXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5-4-6(11(2)10-5)8-9-7(12)13-3/h4,8H,1-3H3,(H,9,12).
What are the key properties of S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate?
S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate has a molecular weight of 200.27 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[(2,5-dimethylpyrazol-3-yl)amino]carbamothioate is sourced from PubChem (CID 134938456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).