3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide

C18H25NOS — CID 107108954

IUPAC3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C18H25NOS/c1-11-6-5-7-13(16(19)21)15(11)20-14-10-12-8-9-18(14,4)17(12,2)3/h5-7,12,14H,8-10H2,1-4H3,(H2,19,21)
InChIKeyGJACZICYQDJSIM-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.22
Rot. Bonds3

About 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide

3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide (PubChem CID 107108954) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
PubChem CID107108954
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C18H25NOS/c1-11-6-5-7-13(16(19)21)15(11)20-14-10-12-8-9-18(14,4)17(12,2)3/h5-7,12,14H,8-10H2,1-4H3,(H2,19,21)
InChIKeyGJACZICYQDJSIM-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide (CID 107108954) is 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide is Cc1cccc(C(N)=S)c1OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
The InChIKey is GJACZICYQDJSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-11-6-5-7-13(16(19)21)15(11)20-14-10-12-8-9-18(14,4)17(12,2)3/h5-7,12,14H,8-10H2,1-4H3,(H2,19,21).
What are the key properties of 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide?
3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide has a molecular weight of 303.47 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide is sourced from PubChem (CID 107108954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).