1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea

C18H26N2S — CID 19651465

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)C2CC3CCC2C3)c(C)c1
InChIInChI=1S/C18H26N2S/c1-11-4-7-17(12(2)8-11)20-18(21)19-13(3)16-10-14-5-6-15(16)9-14/h4,7-8,13-16H,5-6,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyKNOZXDATCCQHSN-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.41
Rot. Bonds3

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 19651465) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID19651465
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC(C)C2CC3CCC2C3)c(C)c1
InChIInChI=1S/C18H26N2S/c1-11-4-7-17(12(2)8-11)20-18(21)19-13(3)16-10-14-5-6-15(16)9-14/h4,7-8,13-16H,5-6,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyKNOZXDATCCQHSN-UHFFFAOYSA-N
XLogP4.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.41
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,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,5-dimethylphenyl)oxamide
CID 108531025
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2,4-dimethylphenyl)carbamothioylamino]thiourea
CID 11888736
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 19651473
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 43111844
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
CID 98393045
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 98222139
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461
2-[3-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 98600083
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea (CID 19651465) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC(C)C2CC3CCC2C3)c(C)c1.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is KNOZXDATCCQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-11-4-7-17(12(2)8-11)20-18(21)19-13(3)16-10-14-5-6-15(16)9-14/h4,7-8,13-16H,5-6,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 302.49 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 19651465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).