N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide

C26H37ClN2S — CID 171762346

IUPACN-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
SMILESNC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CCCCl)C3)CC1
InChIInChI=1S/C26H37ClN2S/c27-12-4-7-23-18-13-25(20-5-2-1-3-6-20)14-19(23)16-26(15-18,17-25)24(30)29-22-10-8-21(28)9-11-22/h1-3,5-6,18-19,21-23H,4,7-17,28H2,(H,29,30)
InChIKeyLEJVXVVIOHJBHQ-UHFFFAOYSA-N
MW445.12 g/mol
LogP5.96
Rot. Bonds6

About N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide

N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide (PubChem CID 171762346) has the molecular formula C26H37ClN2S and a molecular weight of 445.12 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
PubChem CID171762346
Molecular FormulaC26H37ClN2S
Molecular Weight445.12 g/mol
Exact Mass444.24
IUPAC NameN-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
SMILESNC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CCCCl)C3)CC1
InChIInChI=1S/C26H37ClN2S/c27-12-4-7-23-18-13-25(20-5-2-1-3-6-20)14-19(23)16-26(15-18,17-25)24(30)29-22-10-8-21(28)9-11-22/h1-3,5-6,18-19,21-23H,4,7-17,28H2,(H,29,30)
InChIKeyLEJVXVVIOHJBHQ-UHFFFAOYSA-N
XLogP5.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.12
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166908976
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303
N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
CID 162754434
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
CID 175630052
6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
CID 162525229
N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
CID 175633191
N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide
CID 162525387

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide?
The IUPAC name of N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide (CID 171762346) is N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide?
The canonical SMILES for N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide is NC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CCCCl)C3)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide?
The InChIKey is LEJVXVVIOHJBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2S/c27-12-4-7-23-18-13-25(20-5-2-1-3-6-20)14-19(23)16-26(15-18,17-25)24(30)29-22-10-8-21(28)9-11-22/h1-3,5-6,18-19,21-23H,4,7-17,28H2,(H,29,30).
What are the key properties of N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide?
N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide has a molecular weight of 445.12 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide is sourced from PubChem (CID 171762346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).