1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea

C20H24FN3O2S — CID 11936385

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H24FN3O2S/c1-12-4-3-5-16(13(12)2)22-20(27)24-23-19(25)18-11-10-17(26-18)14-6-8-15(21)9-7-14/h6-13,16H,3-5H2,1-2H3,(H,23,25)(H2,22,24,27)/t12-,13-,16+/m1/s1
InChIKeyNPACGSNLGBNFIT-IOASZLSFSA-N
MW389.50 g/mol
LogP4.02
Rot. Bonds3

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea (PubChem CID 11936385) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
PubChem CID11936385
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H24FN3O2S/c1-12-4-3-5-16(13(12)2)22-20(27)24-23-19(25)18-11-10-17(26-18)14-6-8-15(21)9-7-14/h6-13,16H,3-5H2,1-2H3,(H,23,25)(H2,22,24,27)/t12-,13-,16+/m1/s1
InChIKeyNPACGSNLGBNFIT-IOASZLSFSA-N
XLogP4.02
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea
CID 11936388
5-(4-fluorophenyl)-N-(2-methylcyclohexyl)furan-2-carboxamide
CID 24502726
5-(4-fluorophenyl)-N-[(1S,2S)-2-methylcyclohexyl]furan-2-carboxamide
CID 9084334
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 24501815
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
CID 11934609
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea (CID 11936385) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea?
The InChIKey is NPACGSNLGBNFIT-IOASZLSFSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-12-4-3-5-16(13(12)2)22-20(27)24-23-19(25)18-11-10-17(26-18)14-6-8-15(21)9-7-14/h6-13,16H,3-5H2,1-2H3,(H,23,25)(H2,22,24,27)/t12-,13-,16+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea has a molecular weight of 389.50 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]thiourea is sourced from PubChem (CID 11936385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).