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

C16H20N2S — CID 99935997

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)N[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H20N2S/c19-16(17-9-8-12-4-2-1-3-5-12)18-15-11-13-6-7-14(15)10-13/h1-7,13-15H,8-11H2,(H2,17,18,19)/t13-,14+,15-/m0/s1
InChIKeyHDDQQCARXKPJRF-ZNMIVQPWSA-N
MW272.42 g/mol
LogP2.66
Rot. Bonds4

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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea (PubChem CID 99935997) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
PubChem CID99935997
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)N[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H20N2S/c19-16(17-9-8-12-4-2-1-3-5-12)18-15-11-13-6-7-14(15)10-13/h1-7,13-15H,8-11H2,(H2,17,18,19)/t13-,14+,15-/m0/s1
InChIKeyHDDQQCARXKPJRF-ZNMIVQPWSA-N
XLogP2.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.66
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-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea
CID 98080271
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-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
CID 7402527
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
CID 21409353
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
CID 7189055
2-(cyclohexylamino)-N-(2-phenylethyl)-2-sulfanylideneacetamide
CID 2977537

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea (CID 99935997) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)N[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea?
The InChIKey is HDDQQCARXKPJRF-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H20N2S/c19-16(17-9-8-12-4-2-1-3-5-12)18-15-11-13-6-7-14(15)10-13/h1-7,13-15H,8-11H2,(H2,17,18,19)/t13-,14+,15-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea has a molecular weight of 272.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 99935997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).