N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide

C27H38N2OS — CID 171762359

IUPACN-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
SMILESNCC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4OC2CC2)C3)CC1
InChIInChI=1S/C27H38N2OS/c28-16-18-6-8-22(9-7-18)29-25(31)27-14-19-12-26(17-27,21-4-2-1-3-5-21)13-20(15-27)24(19)30-23-10-11-23/h1-5,18-20,22-24H,6-17,28H2,(H,29,31)
InChIKeyBDNLNIIGLIYGPK-UHFFFAOYSA-N
MW438.68 g/mol
LogP5.12
Rot. Bonds6

About N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide

N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide (PubChem CID 171762359) has the molecular formula C27H38N2OS and a molecular weight of 438.68 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
PubChem CID171762359
Molecular FormulaC27H38N2OS
Molecular Weight438.68 g/mol
Exact Mass438.27
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
SMILESNCC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4OC2CC2)C3)CC1
InChIInChI=1S/C27H38N2OS/c28-16-18-6-8-22(9-7-18)29-25(31)27-14-19-12-26(17-27,21-4-2-1-3-5-21)13-20(15-27)24(19)30-23-10-11-23/h1-5,18-20,22-24H,6-17,28H2,(H,29,31)
InChIKeyBDNLNIIGLIYGPK-UHFFFAOYSA-N
XLogP5.12
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-3-phenyladamantane-1-carbothioamide
CID 175628303
N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
CID 171762346
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
CID 175633191
N-[4-(aminomethyl)cyclohexyl]-6-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 162525728
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
CID 175630052
N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
CID 162525661
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195
6-ethoxy-3-phenyladamantane-1-carbothioamide
CID 162526146
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide (CID 171762359) is N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide is NCC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4OC2CC2)C3)CC1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide?
The InChIKey is BDNLNIIGLIYGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2OS/c28-16-18-6-8-22(9-7-18)29-25(31)27-14-19-12-26(17-27,21-4-2-1-3-5-21)13-20(15-27)24(19)30-23-10-11-23/h1-5,18-20,22-24H,6-17,28H2,(H,29,31).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide?
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide has a molecular weight of 438.68 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide is sourced from PubChem (CID 171762359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).