N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

C25H36N2S — CID 166908976

IUPACN-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESCCCC1C2CC3(c4ccccc4)CC1C(C(=S)NC1CCC(N)CC1)(C2)C3
InChIInChI=1S/C25H36N2S/c1-2-6-21-17-13-24(18-7-4-3-5-8-18)15-22(21)25(14-17,16-24)23(28)27-20-11-9-19(26)10-12-20/h3-5,7-8,17,19-22H,2,6,9-16,26H2,1H3,(H,27,28)
InChIKeyUTSBAMHXGRQTQJ-UHFFFAOYSA-N
MW396.64 g/mol
LogP5.35
Rot. Bonds5

About N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (PubChem CID 166908976) has the molecular formula C25H36N2S and a molecular weight of 396.64 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
PubChem CID166908976
Molecular FormulaC25H36N2S
Molecular Weight396.64 g/mol
Exact Mass396.26
IUPAC NameN-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESCCCC1C2CC3(c4ccccc4)CC1C(C(=S)NC1CCC(N)CC1)(C2)C3
InChIInChI=1S/C25H36N2S/c1-2-6-21-17-13-24(18-7-4-3-5-8-18)15-22(21)25(14-17,16-24)23(28)27-20-11-9-19(26)10-12-20/h3-5,7-8,17,19-22H,2,6,9-16,26H2,1H3,(H,27,28)
InChIKeyUTSBAMHXGRQTQJ-UHFFFAOYSA-N
XLogP5.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
CID 171762346
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
1-phenyl-6-(2-phenylethyl)tricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985126
N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
CID 162754434
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 162525728
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzyl-1-phenyl-3-tricyclo[3.3.1.03,7]nonanyl)methanethione
CID 166908949
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide
CID 162525387
6-(cyclopropylmethyl)-N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166985401
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (CID 166908976) is N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is CCCC1C2CC3(c4ccccc4)CC1C(C(=S)NC1CCC(N)CC1)(C2)C3.
What is the InChIKey of N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The InChIKey is UTSBAMHXGRQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2S/c1-2-6-21-17-13-24(18-7-4-3-5-8-18)15-22(21)25(14-17,16-24)23(28)27-20-11-9-19(26)10-12-20/h3-5,7-8,17,19-22H,2,6,9-16,26H2,1H3,(H,27,28).
What are the key properties of N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide has a molecular weight of 396.64 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is sourced from PubChem (CID 166908976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).