1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea

C19H25N5OS — CID 11934609

IUPAC1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H25N5OS/c1-12-7-6-10-15(13(12)2)20-19(26)24-23-18(25)17-11-16(21-22-17)14-8-4-3-5-9-14/h3-5,8-9,11-13,15H,6-7,10H2,1-2H3,(H,21,22)(H,23,25)(H2,20,24,26)/t12-,13+,15+/m0/s1
InChIKeyMUXNTFOERYPILG-GZBFAFLISA-N
MW371.51 g/mol
LogP3.01
Rot. Bonds3

About 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea (PubChem CID 11934609) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
PubChem CID11934609
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H25N5OS/c1-12-7-6-10-15(13(12)2)20-19(26)24-23-18(25)17-11-16(21-22-17)14-8-4-3-5-9-14/h3-5,8-9,11-13,15H,6-7,10H2,1-2H3,(H,21,22)(H,23,25)(H2,20,24,26)/t12-,13+,15+/m0/s1
InChIKeyMUXNTFOERYPILG-GZBFAFLISA-N
XLogP3.01
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea with MolForge

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Related Compounds

N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 8889054
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
CID 11936385
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
CID 11936388
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
N-(2,3-dimethylcyclohexyl)-2-phenylquinoline-4-carboxamide
CID 5141902
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea (CID 11934609) is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea?
The InChIKey is MUXNTFOERYPILG-GZBFAFLISA-N. The full InChI is InChI=1S/C19H25N5OS/c1-12-7-6-10-15(13(12)2)20-19(26)24-23-18(25)17-11-16(21-22-17)14-8-4-3-5-9-14/h3-5,8-9,11-13,15H,6-7,10H2,1-2H3,(H,21,22)(H,23,25)(H2,20,24,26)/t12-,13+,15+/m0/s1.
What are the key properties of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea?
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea has a molecular weight of 371.51 g/mol, XLogP of 3.01, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 11934609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).