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

C15H19BrN2S — CID 11919348

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C15H19BrN2S/c1-9-6-12(16)4-5-13(9)17-15(19)18-14-8-10-2-3-11(14)7-10/h4-6,10-11,14H,2-3,7-8H2,1H3,(H2,17,18,19)/t10-,11+,14-/m0/s1
InChIKeyFZXLBFLQXJWFFN-WDMOLILDSA-N
MW339.30 g/mol
LogP4.23
Rot. Bonds2

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

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea (PubChem CID 11919348) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
PubChem CID11919348
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
SMILESCc1cc(Br)ccc1NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C15H19BrN2S/c1-9-6-12(16)4-5-13(9)17-15(19)18-14-8-10-2-3-11(14)7-10/h4-6,10-11,14H,2-3,7-8H2,1H3,(H2,17,18,19)/t10-,11+,14-/m0/s1
InChIKeyFZXLBFLQXJWFFN-WDMOLILDSA-N
XLogP4.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.23
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,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
CID 124833725
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
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
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 18557199

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea (CID 11919348) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea is Cc1cc(Br)ccc1NC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea?
The InChIKey is FZXLBFLQXJWFFN-WDMOLILDSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-9-6-12(16)4-5-13(9)17-15(19)18-14-8-10-2-3-11(14)7-10/h4-6,10-11,14H,2-3,7-8H2,1H3,(H2,17,18,19)/t10-,11+,14-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea has a molecular weight of 339.30 g/mol, XLogP of 4.23, 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-(4-bromo-2-methylphenyl)thiourea is sourced from PubChem (CID 11919348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).