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

C16H20N2S — CID 99936010

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@H]2C[C@H]3C=C[C@@H]2C3)c(C)c1
InChIInChI=1S/C16H20N2S/c1-10-3-6-14(11(2)7-10)17-16(19)18-15-9-12-4-5-13(15)8-12/h3-7,12-13,15H,8-9H2,1-2H3,(H2,17,18,19)/t12-,13+,15-/m0/s1
InChIKeyMPMPESDOZVTRHW-GUTXKFCHSA-N
MW272.42 g/mol
LogP3.55
Rot. Bonds2

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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 99936010) 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-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID99936010
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@H]2C[C@H]3C=C[C@@H]2C3)c(C)c1
InChIInChI=1S/C16H20N2S/c1-10-3-6-14(11(2)7-10)17-16(19)18-15-9-12-4-5-13(15)8-12/h3-7,12-13,15H,8-9H2,1-2H3,(H2,17,18,19)/t12-,13+,15-/m0/s1
InChIKeyMPMPESDOZVTRHW-GUTXKFCHSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.55
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,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 11859389
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
1-(2,4-dimethylphenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 23932184
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
CID 11888785
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-(cyclopropanecarbonylamino)-3-(2,4-dimethylphenyl)thiourea
CID 4282829
N-(2,5-dimethylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42905929
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea (CID 99936010) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N[C@H]2C[C@H]3C=C[C@@H]2C3)c(C)c1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is MPMPESDOZVTRHW-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H20N2S/c1-10-3-6-14(11(2)7-10)17-16(19)18-15-9-12-4-5-13(15)8-12/h3-7,12-13,15H,8-9H2,1-2H3,(H2,17,18,19)/t12-,13+,15-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 272.42 g/mol, XLogP of 3.55, 2 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-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 99936010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).