1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea

C8H13N5OS — CID 843679

IUPAC1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(C)nn1C
InChIInChI=1S/C8H13N5OS/c1-5-4-6(13(3)12-5)7(14)10-11-8(15)9-2/h4H,1-3H3,(H,10,14)(H2,9,11,15)
InChIKeyDCVBRHHIOJOUJC-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.53
Rot. Bonds1

About 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea

1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea (PubChem CID 843679) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
PubChem CID843679
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(C)nn1C
InChIInChI=1S/C8H13N5OS/c1-5-4-6(13(3)12-5)7(14)10-11-8(15)9-2/h4H,1-3H3,(H,10,14)(H2,9,11,15)
InChIKeyDCVBRHHIOJOUJC-UHFFFAOYSA-N
XLogP-0.53
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1766536
N-butyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4230051
2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-ethylhydrazinecarbothioamide
CID 4290547
N,1,5-trimethyl-1H-pyrazole-3-carboxamide
CID 19279808
1-ethyl-3-methyl-1H-pyrazole-5-carbonyl isothiocyanate
CID 66120676
1,5-dimethyl-1H-pyrazole-3-carbohydrazide
CID 2743273
1-(tert-Butyl)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 573245
1-Ethyl-3-methyl-1h-pyrazole-5-carbohydrazide
CID 2744172
7-Mercapto-2-methyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 1132923
1-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylthiourea
CID 2744198
1-Ethyl-3-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4085151
1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018466

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea (CID 843679) is 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1cc(C)nn1C.
What is the InChIKey of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The InChIKey is DCVBRHHIOJOUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-5-4-6(13(3)12-5)7(14)10-11-8(15)9-2/h4H,1-3H3,(H,10,14)(H2,9,11,15).
What are the key properties of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea has a molecular weight of 227.29 g/mol, XLogP of -0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 843679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).