N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide

C24H34N2S — CID 175628303

IUPACN-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
SMILESNCC1CCC(NC(=S)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C24H34N2S/c25-15-17-6-8-21(9-7-17)26-22(27)24-13-18-10-19(14-24)12-23(11-18,16-24)20-4-2-1-3-5-20/h1-5,17-19,21H,6-16,25H2,(H,26,27)
InChIKeyYSSWBEMNUOKMDR-UHFFFAOYSA-N
MW382.62 g/mol
LogP4.96
Rot. Bonds4

About N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide

N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide (PubChem CID 175628303) has the molecular formula C24H34N2S and a molecular weight of 382.62 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
PubChem CID175628303
Molecular FormulaC24H34N2S
Molecular Weight382.62 g/mol
Exact Mass382.24
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
SMILESNCC1CCC(NC(=S)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C24H34N2S/c25-15-17-6-8-21(9-7-17)26-22(27)24-13-18-10-19(14-24)12-23(11-18,16-24)20-4-2-1-3-5-20/h1-5,17-19,21H,6-16,25H2,(H,26,27)
InChIKeyYSSWBEMNUOKMDR-UHFFFAOYSA-N
XLogP4.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.96
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-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 162525728
N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
CID 171762346
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519882
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
CID 175630052
(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985132
N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
CID 162525661

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide (CID 175628303) is N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide is NCC1CCC(NC(=S)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide?
The InChIKey is YSSWBEMNUOKMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2S/c25-15-17-6-8-21(9-7-17)26-22(27)24-13-18-10-19(14-24)12-23(11-18,16-24)20-4-2-1-3-5-20/h1-5,17-19,21H,6-16,25H2,(H,26,27).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide?
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide has a molecular weight of 382.62 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide is sourced from PubChem (CID 175628303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).