1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea

C10H16ClN5OS — CID 22301184

IUPAC1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea
SMILESCCCCN(NC(=O)c1nn(C)cc1Cl)C(N)=S
InChIInChI=1S/C10H16ClN5OS/c1-3-4-5-16(10(12)18)14-9(17)8-7(11)6-15(2)13-8/h6H,3-5H2,1-2H3,(H2,12,18)(H,14,17)
InChIKeySRLFQJQJGXUVPG-UHFFFAOYSA-N
MW289.79 g/mol
LogP1.06
Rot. Bonds4

About 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea

1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea (PubChem CID 22301184) has the molecular formula C10H16ClN5OS and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea
PubChem CID22301184
Molecular FormulaC10H16ClN5OS
Molecular Weight289.79 g/mol
Exact Mass289.08
IUPAC Name1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea
SMILESCCCCN(NC(=O)c1nn(C)cc1Cl)C(N)=S
InChIInChI=1S/C10H16ClN5OS/c1-3-4-5-16(10(12)18)14-9(17)8-7(11)6-15(2)13-8/h6H,3-5H2,1-2H3,(H2,12,18)(H,14,17)
InChIKeySRLFQJQJGXUVPG-UHFFFAOYSA-N
XLogP1.06
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 51.06
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea (CID 22301184) is 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea is CCCCN(NC(=O)c1nn(C)cc1Cl)C(N)=S.
What is the InChIKey of 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea?
The InChIKey is SRLFQJQJGXUVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5OS/c1-3-4-5-16(10(12)18)14-9(17)8-7(11)6-15(2)13-8/h6H,3-5H2,1-2H3,(H2,12,18)(H,14,17).
What are the key properties of 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea?
1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea has a molecular weight of 289.79 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 22301184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).