1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea

C14H17FN2S — CID 914747

IUPAC1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2[C@H]3CCCC[C@@H]23)cc1
InChIInChI=1S/C14H17FN2S/c15-9-5-7-10(8-6-9)16-14(18)17-13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H2,16,17,18)/t11-,12+,13?
InChIKeyPLHOPFVIYOMFAG-FUNVUKJBSA-N
MW264.37 g/mol
LogP3.30
Rot. Bonds2

About 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea

1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea (PubChem CID 914747) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
PubChem CID914747
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2[C@H]3CCCC[C@@H]23)cc1
InChIInChI=1S/C14H17FN2S/c15-9-5-7-10(8-6-9)16-14(18)17-13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H2,16,17,18)/t11-,12+,13?
InChIKeyPLHOPFVIYOMFAG-FUNVUKJBSA-N
XLogP3.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea
CID 3839475
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
CID 4137701
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762593
1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762589
2-(cyclopentylamino)-N-(4-fluorophenyl)-2-sulfanylideneacetamide
CID 5206285
1-(1-cyclopropylcyclopentyl)-3-(4-fluorophenyl)thiourea
CID 100767239
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59873473
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea (CID 914747) is 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NC2[C@H]3CCCC[C@@H]23)cc1.
What is the InChIKey of 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is PLHOPFVIYOMFAG-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H17FN2S/c15-9-5-7-10(8-6-9)16-14(18)17-13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H2,16,17,18)/t11-,12+,13?.
What are the key properties of 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea?
1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 264.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 914747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).