N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide

C29H34N2S2 — CID 166985140

IUPACN-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide
SMILESNCC1CCC(/C=N/C(=S)C23CC4C(Sc5ccccc5)C2CC4(c2ccccc2)C3)CC1
InChIInChI=1S/C29H34N2S2/c30-17-20-11-13-21(14-12-20)18-31-27(32)29-16-24-26(33-23-9-5-2-6-10-23)25(29)15-28(24,19-29)22-7-3-1-4-8-22/h1-10,18,20-21,24-26H,11-17,19,30H2/b31-18+
InChIKeyYZICEHDMRUAHNL-FDAWAROLSA-N
MW474.74 g/mol
LogP6.68
Rot. Bonds6

About N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide

N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide (PubChem CID 166985140) has the molecular formula C29H34N2S2 and a molecular weight of 474.74 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide
PubChem CID166985140
Molecular FormulaC29H34N2S2
Molecular Weight474.74 g/mol
Exact Mass474.22
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide
SMILESNCC1CCC(/C=N/C(=S)C23CC4C(Sc5ccccc5)C2CC4(c2ccccc2)C3)CC1
InChIInChI=1S/C29H34N2S2/c30-17-20-11-13-21(14-12-20)18-31-27(32)29-16-24-26(33-23-9-5-2-6-10-23)25(29)15-28(24,19-29)22-7-3-1-4-8-22/h1-10,18,20-21,24-26H,11-17,19,30H2/b31-18+
InChIKeyYZICEHDMRUAHNL-FDAWAROLSA-N
XLogP6.68
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985132
N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide
CID 162754618
N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
CID 162754434
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195
N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 162525728
N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione
CID 162525813
(1S,2S,3S,4R,5R)-2-(cyclopropylmethylamino)-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960352
[4-(2,2-diphenylethyl)cyclohexyl]methanamine
CID 154511159
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide (CID 166985140) is N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide is NCC1CCC(/C=N/C(=S)C23CC4C(Sc5ccccc5)C2CC4(c2ccccc2)C3)CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide?
The InChIKey is YZICEHDMRUAHNL-FDAWAROLSA-N. The full InChI is InChI=1S/C29H34N2S2/c30-17-20-11-13-21(14-12-20)18-31-27(32)29-16-24-26(33-23-9-5-2-6-10-23)25(29)15-28(24,19-29)22-7-3-1-4-8-22/h1-10,18,20-21,24-26H,11-17,19,30H2/b31-18+.
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide?
N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide has a molecular weight of 474.74 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide is sourced from PubChem (CID 166985140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).