1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea

C17H24N2S — CID 2809355

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C17H24N2S/c1-11(2)13-5-7-15(8-6-13)18-17(20)19-16-10-12-3-4-14(16)9-12/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyFENAYPKCMGFJNM-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.28
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 2809355) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID2809355
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NC2CC3CCC2C3)cc1
InChIInChI=1S/C17H24N2S/c1-11(2)13-5-7-15(8-6-13)18-17(20)19-16-10-12-3-4-14(16)9-12/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyFENAYPKCMGFJNM-UHFFFAOYSA-N
XLogP4.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.28
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,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
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,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea
CID 71901869
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 7776616

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea (CID 2809355) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NC2CC3CCC2C3)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is FENAYPKCMGFJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-11(2)13-5-7-15(8-6-13)18-17(20)19-16-10-12-3-4-14(16)9-12/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 288.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2809355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).