1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea

C14H16ClFN2S — CID 92511695

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1Cl
InChIInChI=1S/C14H16ClFN2S/c15-11-7-10(3-4-12(11)16)17-14(19)18-13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6H2,(H2,17,18,19)/t8-,9+,13-/m0/s1
InChIKeyJUEAGHGVWAPYTJ-RWEMILLDSA-N
MW298.81 g/mol
LogP3.95
Rot. Bonds2

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 92511695) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID92511695
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1Cl
InChIInChI=1S/C14H16ClFN2S/c15-11-7-10(3-4-12(11)16)17-14(19)18-13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6H2,(H2,17,18,19)/t8-,9+,13-/m0/s1
InChIKeyJUEAGHGVWAPYTJ-RWEMILLDSA-N
XLogP3.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.95
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-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea
CID 18557302
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 11915186
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea (CID 92511695) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1Cl.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is JUEAGHGVWAPYTJ-RWEMILLDSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c15-11-7-10(3-4-12(11)16)17-14(19)18-13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6H2,(H2,17,18,19)/t8-,9+,13-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 298.81 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 92511695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).