N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine

C26H42N2S — CID 162525710

IUPACN-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine
SMILESCC1(C)CC2CC(C)(C(=S)NC3CCCCC3)CC(c3ccccc3)(C2)C1.CN
InChIInChI=1S/C25H37NS.CH5N/c1-23(2)14-19-15-24(3,22(27)26-21-12-8-5-9-13-21)18-25(16-19,17-23)20-10-6-4-7-11-20;1-2/h4,6-7,10-11,19,21H,5,8-9,12-18H2,1-3H3,(H,26,27);2H2,1H3
InChIKeyVSYCXKSANZQGBR-UHFFFAOYSA-N
MW414.70 g/mol
LogP6.38
Rot. Bonds3

About N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine

N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine (PubChem CID 162525710) has the molecular formula C26H42N2S and a molecular weight of 414.70 g/mol. Its IUPAC name is N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine.

Molecular Properties

Compound NameN-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine
PubChem CID162525710
Molecular FormulaC26H42N2S
Molecular Weight414.70 g/mol
Exact Mass414.31
IUPAC NameN-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine
SMILESCC1(C)CC2CC(C)(C(=S)NC3CCCCC3)CC(c3ccccc3)(C2)C1.CN
InChIInChI=1S/C25H37NS.CH5N/c1-23(2)14-19-15-24(3,22(27)26-21-12-8-5-9-13-21)18-25(16-19,17-23)20-10-6-4-7-11-20;1-2/h4,6-7,10-11,19,21H,5,8-9,12-18H2,1-3H3,(H,26,27);2H2,1H3
InChIKeyVSYCXKSANZQGBR-UHFFFAOYSA-N
XLogP6.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
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 N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine?
The IUPAC name of N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine (CID 162525710) is N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine.
What is the SMILES notation for N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine?
The canonical SMILES for N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine is CC1(C)CC2CC(C)(C(=S)NC3CCCCC3)CC(c3ccccc3)(C2)C1.CN.
What is the InChIKey of N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine?
The InChIKey is VSYCXKSANZQGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NS.CH5N/c1-23(2)14-19-15-24(3,22(27)26-21-12-8-5-9-13-21)18-25(16-19,17-23)20-10-6-4-7-11-20;1-2/h4,6-7,10-11,19,21H,5,8-9,12-18H2,1-3H3,(H,26,27);2H2,1H3.
What are the key properties of N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine?
N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine has a molecular weight of 414.70 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothioamide;methanamine is sourced from PubChem (CID 162525710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).