1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea

C10H16ClN5OS — CID 4684945

IUPAC1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C10H16ClN5OS/c1-6(2)4-12-10(18)14-13-9(17)8-7(11)5-16(3)15-8/h5-6H,4H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyLACYRZNGEAIBFC-UHFFFAOYSA-N
MW289.79 g/mol
LogP0.84
Rot. Bonds3

About 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea

1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea (PubChem CID 4684945) has the molecular formula C10H16ClN5OS and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea
PubChem CID4684945
Molecular FormulaC10H16ClN5OS
Molecular Weight289.79 g/mol
Exact Mass289.08
IUPAC Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C10H16ClN5OS/c1-6(2)4-12-10(18)14-13-9(17)8-7(11)5-16(3)15-8/h5-6H,4H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyLACYRZNGEAIBFC-UHFFFAOYSA-N
XLogP0.84
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea (CID 4684945) is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NNC(=O)c1nn(C)cc1Cl.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea?
The InChIKey is LACYRZNGEAIBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5OS/c1-6(2)4-12-10(18)14-13-9(17)8-7(11)5-16(3)15-8/h5-6H,4H2,1-3H3,(H,13,17)(H2,12,14,18).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea?
1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea has a molecular weight of 289.79 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 4684945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).