1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea

C14H18N2S — CID 11882248

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H18N2S/c17-14(15-12-4-2-1-3-5-12)16-13-9-10-6-7-11(13)8-10/h1-5,10-11,13H,6-9H2,(H2,15,16,17)/t10-,11+,13-/m0/s1
InChIKeyCFGRVUTWRZQJKQ-LOWVWBTDSA-N
MW246.38 g/mol
LogP3.16
Rot. Bonds2

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

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea (PubChem CID 11882248) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
PubChem CID11882248
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)N[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H18N2S/c17-14(15-12-4-2-1-3-5-12)16-13-9-10-6-7-11(13)8-10/h1-5,10-11,13H,6-9H2,(H2,15,16,17)/t10-,11+,13-/m0/s1
InChIKeyCFGRVUTWRZQJKQ-LOWVWBTDSA-N
XLogP3.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.16
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-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylurea
CID 11892921
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea (CID 11882248) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea is S=C(Nc1ccccc1)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-phenylthiourea?
The InChIKey is CFGRVUTWRZQJKQ-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H18N2S/c17-14(15-12-4-2-1-3-5-12)16-13-9-10-6-7-11(13)8-10/h1-5,10-11,13H,6-9H2,(H2,15,16,17)/t10-,11+,13-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea has a molecular weight of 246.38 g/mol, XLogP of 3.16, 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-phenylthiourea is sourced from PubChem (CID 11882248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).