1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea

C20H26N2S — CID 98080246

IUPAC1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESCC(C)c1ccc(NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1
InChIInChI=1S/C20H26N2S/c1-12(2)13-6-8-15(9-7-13)21-20(23)22-19-11-14-10-18(19)17-5-3-4-16(14)17/h3,5-9,12,14,16-19H,4,10-11H2,1-2H3,(H2,21,22,23)/t14-,16+,17-,18+,19-/m0/s1
InChIKeyPBMKSBCBTDGDDZ-YYTXDEJISA-N
MW326.51 g/mol
LogP4.70
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea

1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea (PubChem CID 98080246) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
PubChem CID98080246
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESCC(C)c1ccc(NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1
InChIInChI=1S/C20H26N2S/c1-12(2)13-6-8-15(9-7-13)21-20(23)22-19-11-14-10-18(19)17-5-3-4-16(14)17/h3,5-9,12,14,16-19H,4,10-11H2,1-2H3,(H2,21,22,23)/t14-,16+,17-,18+,19-/m0/s1
InChIKeyPBMKSBCBTDGDDZ-YYTXDEJISA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.70
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-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98080249
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98083241
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136854289
1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 2803579
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136766661
1-(4-hydroxycyclohexyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8627679
1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 3003888
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18267005
O-methyl N-(4-propan-2-ylphenyl)carbamothioate
CID 2803934
[(3S,3aS,6S,6aS)-3-[(4-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 162804182

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea (CID 98080246) is 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is CC(C)c1ccc(NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The InChIKey is PBMKSBCBTDGDDZ-YYTXDEJISA-N. The full InChI is InChI=1S/C20H26N2S/c1-12(2)13-6-8-15(9-7-13)21-20(23)22-19-11-14-10-18(19)17-5-3-4-16(14)17/h3,5-9,12,14,16-19H,4,10-11H2,1-2H3,(H2,21,22,23)/t14-,16+,17-,18+,19-/m0/s1.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea has a molecular weight of 326.51 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is sourced from PubChem (CID 98080246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).