1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea

C18H26FN3OS — CID 11943626

IUPAC1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)CCc2ccccc2F)CCC[C@@H]1C
InChIInChI=1S/C18H26FN3OS/c1-12-6-5-9-16(13(12)2)20-18(24)22-21-17(23)11-10-14-7-3-4-8-15(14)19/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,21,23)(H2,20,22,24)/t12-,13+,16-/m0/s1
InChIKeyWICIKMJFOCQQMR-ZENOOKHLSA-N
MW351.49 g/mol
LogP3.08
Rot. Bonds4

About 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea

1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea (PubChem CID 11943626) has the molecular formula C18H26FN3OS and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
PubChem CID11943626
Molecular FormulaC18H26FN3OS
Molecular Weight351.49 g/mol
Exact Mass351.18
IUPAC Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)CCc2ccccc2F)CCC[C@@H]1C
InChIInChI=1S/C18H26FN3OS/c1-12-6-5-9-16(13(12)2)20-18(24)22-21-17(23)11-10-14-7-3-4-8-15(14)19/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,21,23)(H2,20,22,24)/t12-,13+,16-/m0/s1
InChIKeyWICIKMJFOCQQMR-ZENOOKHLSA-N
XLogP3.08
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 11945854
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 11945769
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea (CID 11943626) is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The canonical SMILES for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea is C[C@H]1[C@@H](NC(=S)NNC(=O)CCc2ccccc2F)CCC[C@@H]1C.
What is the InChIKey of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
The InChIKey is WICIKMJFOCQQMR-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H26FN3OS/c1-12-6-5-9-16(13(12)2)20-18(24)22-21-17(23)11-10-14-7-3-4-8-15(14)19/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,21,23)(H2,20,22,24)/t12-,13+,16-/m0/s1.
What are the key properties of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea?
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea has a molecular weight of 351.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea is sourced from PubChem (CID 11943626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).