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

C12H18ClN5OS — CID 842992

IUPAC1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea
SMILESCn1cc(Cl)c(C(=O)NNC(=S)NC2CCCCC2)n1
InChIInChI=1S/C12H18ClN5OS/c1-18-7-9(13)10(17-18)11(19)15-16-12(20)14-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,19)(H2,14,16,20)
InChIKeySOUVNGIEUHJOBG-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.52
Rot. Bonds2

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

1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea (PubChem CID 842992) has the molecular formula C12H18ClN5OS and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea
PubChem CID842992
Molecular FormulaC12H18ClN5OS
Molecular Weight315.83 g/mol
Exact Mass315.09
IUPAC Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea
SMILESCn1cc(Cl)c(C(=O)NNC(=S)NC2CCCCC2)n1
InChIInChI=1S/C12H18ClN5OS/c1-18-7-9(13)10(17-18)11(19)15-16-12(20)14-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,19)(H2,14,16,20)
InChIKeySOUVNGIEUHJOBG-UHFFFAOYSA-N
XLogP1.52
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.52
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'}

Analyze 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea (CID 842992) is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea is Cn1cc(Cl)c(C(=O)NNC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea?
The InChIKey is SOUVNGIEUHJOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5OS/c1-18-7-9(13)10(17-18)11(19)15-16-12(20)14-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,19)(H2,14,16,20).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea?
1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-cyclohexylthiourea has a molecular weight of 315.83 g/mol, XLogP of 1.52, 2 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-cyclohexylthiourea is sourced from PubChem (CID 842992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).