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

C14H16BrFN2S — CID 124833725

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H16BrFN2S/c15-10-3-4-12(11(16)7-10)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
InChIKeyIXWVPOWWXUNOCG-MWODSPESSA-N
MW343.27 g/mol
LogP4.06
Rot. Bonds2

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea (PubChem CID 124833725) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
PubChem CID124833725
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C14H16BrFN2S/c15-10-3-4-12(11(16)7-10)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
InChIKeyIXWVPOWWXUNOCG-MWODSPESSA-N
XLogP4.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.06
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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 21456074
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea
CID 5043187
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-bromo-2-fluoroaniline
CID 79554177
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea (CID 124833725) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea is Fc1cc(Br)ccc1NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea?
The InChIKey is IXWVPOWWXUNOCG-MWODSPESSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c15-10-3-4-12(11(16)7-10)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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea has a molecular weight of 343.27 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea is sourced from PubChem (CID 124833725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).