N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide

C27H38N2S — CID 162754434

IUPACN-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
SMILESCCCC1C2CC3(C(=S)/N=C/C4CCC(N)CC4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H38N2S/c1-2-6-24-20-13-26(22-7-4-3-5-8-22)14-21(24)16-27(15-20,18-26)25(30)29-17-19-9-11-23(28)12-10-19/h3-5,7-8,17,19-21,23-24H,2,6,9-16,18,28H2,1H3/b29-17+
InChIKeyFENMKNXYLZOBDK-STBIYBPSSA-N
MW422.68 g/mol
LogP6.47
Rot. Bonds5

About N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide

N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide (PubChem CID 162754434) has the molecular formula C27H38N2S and a molecular weight of 422.68 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
PubChem CID162754434
Molecular FormulaC27H38N2S
Molecular Weight422.68 g/mol
Exact Mass422.28
IUPAC NameN-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
SMILESCCCC1C2CC3(C(=S)/N=C/C4CCC(N)CC4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H38N2S/c1-2-6-24-20-13-26(22-7-4-3-5-8-22)14-21(24)16-27(15-20,18-26)25(30)29-17-19-9-11-23(28)12-10-19/h3-5,7-8,17,19-21,23-24H,2,6,9-16,18,28H2,1H3/b29-17+
InChIKeyFENMKNXYLZOBDK-STBIYBPSSA-N
XLogP6.47
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide?
The IUPAC name of N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide (CID 162754434) is N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide.
What is the SMILES notation for N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide?
The canonical SMILES for N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide is CCCC1C2CC3(C(=S)/N=C/C4CCC(N)CC4)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide?
The InChIKey is FENMKNXYLZOBDK-STBIYBPSSA-N. The full InChI is InChI=1S/C27H38N2S/c1-2-6-24-20-13-26(22-7-4-3-5-8-22)14-21(24)16-27(15-20,18-26)25(30)29-17-19-9-11-23(28)12-10-19/h3-5,7-8,17,19-21,23-24H,2,6,9-16,18,28H2,1H3/b29-17+.
What are the key properties of N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide?
N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide has a molecular weight of 422.68 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide is sourced from PubChem (CID 162754434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).