(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

C24H32N2S — CID 166985132

IUPAC(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESNCC1CCC(/C=N/C(=S)C23CC4C[C@@H]2CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C24H32N2S/c25-14-17-6-8-18(9-7-17)15-26-22(27)24-12-19-10-21(24)13-23(11-19,16-24)20-4-2-1-3-5-20/h1-5,15,17-19,21H,6-14,16,25H2/b26-15+/t17?,18?,19?,21-,23?,24?/m1/s1
InChIKeyDSUZSXAKRJNGJK-GGICHYIHSA-N
MW380.60 g/mol
LogP5.30
Rot. Bonds4

About (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide

(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (PubChem CID 166985132) has the molecular formula C24H32N2S and a molecular weight of 380.60 g/mol. Its IUPAC name is (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.

Molecular Properties

Compound Name(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
PubChem CID166985132
Molecular FormulaC24H32N2S
Molecular Weight380.60 g/mol
Exact Mass380.23
IUPAC Name(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
SMILESNCC1CCC(/C=N/C(=S)C23CC4C[C@@H]2CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C24H32N2S/c25-14-17-6-8-18(9-7-17)15-26-22(27)24-12-19-10-21(24)13-23(11-19,16-24)20-4-2-1-3-5-20/h1-5,15,17-19,21H,6-14,16,25H2/b26-15+/t17?,18?,19?,21-,23?,24?/m1/s1
InChIKeyDSUZSXAKRJNGJK-GGICHYIHSA-N
XLogP5.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.30
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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Related Compounds

N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985131
N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide
CID 166985140
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303
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
1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothialdehyde
CID 166985109
N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 162525728
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195
N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
[4-[2-(3-ethyl-5-phenyl-1-adamantyl)ethyl]cyclohexyl]methanamine
CID 157358034
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The IUPAC name of (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide (CID 166985132) is (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide.
What is the SMILES notation for (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The canonical SMILES for (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is NCC1CCC(/C=N/C(=S)C23CC4C[C@@H]2CC(c2ccccc2)(C4)C3)CC1.
What is the InChIKey of (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
The InChIKey is DSUZSXAKRJNGJK-GGICHYIHSA-N. The full InChI is InChI=1S/C24H32N2S/c25-14-17-6-8-18(9-7-17)15-26-22(27)24-12-19-10-21(24)13-23(11-19,16-24)20-4-2-1-3-5-20/h1-5,15,17-19,21H,6-14,16,25H2/b26-15+/t17?,18?,19?,21-,23?,24?/m1/s1.
What are the key properties of (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide?
(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide has a molecular weight of 380.60 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide is sourced from PubChem (CID 166985132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).