1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea

C20H35N5OS — CID 11936484

IUPAC1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H35N5OS/c1-12(2)11-25-16(6)17(15(5)24-25)10-19(26)22-23-20(27)21-18-9-7-8-13(3)14(18)4/h12-14,18H,7-11H2,1-6H3,(H,22,26)(H2,21,23,27)/t13-,14+,18+/m1/s1
InChIKeyZGQGVICUCPQPQU-GLJUWKHASA-N
MW393.60 g/mol
LogP3.02
Rot. Bonds5

About 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea

1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea (PubChem CID 11936484) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea
PubChem CID11936484
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H35N5OS/c1-12(2)11-25-16(6)17(15(5)24-25)10-19(26)22-23-20(27)21-18-9-7-8-13(3)14(18)4/h12-14,18H,7-11H2,1-6H3,(H,22,26)(H2,21,23,27)/t13-,14+,18+/m1/s1
InChIKeyZGQGVICUCPQPQU-GLJUWKHASA-N
XLogP3.02
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.02
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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Related Compounds

1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946229
4-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 75429285
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]acetamide
CID 111464025
1-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11930415
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 34056241
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 51423944
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 51889059
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea?
The IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea (CID 11936484) is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea is Cc1nn(CC(C)C)c(C)c1CC(=O)NNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea?
The InChIKey is ZGQGVICUCPQPQU-GLJUWKHASA-N. The full InChI is InChI=1S/C20H35N5OS/c1-12(2)11-25-16(6)17(15(5)24-25)10-19(26)22-23-20(27)21-18-9-7-8-13(3)14(18)4/h12-14,18H,7-11H2,1-6H3,(H,22,26)(H2,21,23,27)/t13-,14+,18+/m1/s1.
What are the key properties of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea?
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea has a molecular weight of 393.60 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea is sourced from PubChem (CID 11936484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).