1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea

C11H19N5OS — CID 4142595

IUPAC1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1cc(C)n(C)n1
InChIInChI=1S/C11H19N5OS/c1-4-5-6-12-11(18)14-13-10(17)9-7-8(2)16(3)15-9/h7H,4-6H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyXXOJKDABXBDYNG-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.64
Rot. Bonds4

About 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea

1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea (PubChem CID 4142595) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
PubChem CID4142595
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1cc(C)n(C)n1
InChIInChI=1S/C11H19N5OS/c1-4-5-6-12-11(18)14-13-10(17)9-7-8(2)16(3)15-9/h7H,4-6H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyXXOJKDABXBDYNG-UHFFFAOYSA-N
XLogP0.64
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1767168
1-Butyl-3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
CID 1766431
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1766536
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1767190
N-butyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4230051
2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide
CID 2207011
2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-ethylhydrazinecarbothioamide
CID 4290547
2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 1231738
1,5-dimethyl-1H-pyrazole-3-carbohydrazide
CID 2743273
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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea (CID 4142595) is 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1cc(C)n(C)n1.
What is the InChIKey of 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea?
The InChIKey is XXOJKDABXBDYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-4-5-6-12-11(18)14-13-10(17)9-7-8(2)16(3)15-9/h7H,4-6H2,1-3H3,(H,13,17)(H2,12,14,18).
What are the key properties of 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea?
1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea has a molecular weight of 269.37 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 4142595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).