1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea

C22H24N2S — CID 98080271

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea
SMILESS=C(N[C@@H](Cc1ccccc1)c1ccccc1)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C22H24N2S/c25-22(24-21-15-17-11-12-19(21)13-17)23-20(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16/h1-12,17,19-21H,13-15H2,(H2,23,24,25)/t17-,19-,20-,21+/m0/s1
InChIKeyUOCRDSBKJFJJCQ-ZIBCJSCZSA-N
MW348.51 g/mol
LogP4.40
Rot. Bonds5

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea

1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea (PubChem CID 98080271) has the molecular formula C22H24N2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea
PubChem CID98080271
Molecular FormulaC22H24N2S
Molecular Weight348.51 g/mol
Exact Mass348.17
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea
SMILESS=C(N[C@@H](Cc1ccccc1)c1ccccc1)N[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C22H24N2S/c25-22(24-21-15-17-11-12-19(21)13-17)23-20(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16/h1-12,17,19-21H,13-15H2,(H2,23,24,25)/t17-,19-,20-,21+/m0/s1
InChIKeyUOCRDSBKJFJJCQ-ZIBCJSCZSA-N
XLogP4.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
CID 99935997
1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea
CID 99936953
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea
CID 99937052
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
CID 51378148
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829
1-(1,2-diphenylethyl)-3-methylurea
CID 23548551
1,2-diphenylethylurea
CID 2853470
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 98083182
N-[(1S)-1,2-diphenylethyl]hydroxylamine
CID 163358827
N-(1,2-diphenylethyl)hydroxylamine
CID 82685199

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea (CID 98080271) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea is S=C(N[C@@H](Cc1ccccc1)c1ccccc1)N[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea?
The InChIKey is UOCRDSBKJFJJCQ-ZIBCJSCZSA-N. The full InChI is InChI=1S/C22H24N2S/c25-22(24-21-15-17-11-12-19(21)13-17)23-20(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16/h1-12,17,19-21H,13-15H2,(H2,23,24,25)/t17-,19-,20-,21+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea has a molecular weight of 348.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea is sourced from PubChem (CID 98080271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).