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

C25H35ClN2S — CID 162525268

IUPACN-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
SMILESNCC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CCl)C3)CC1
InChIInChI=1S/C25H35ClN2S/c26-14-22-18-10-24(20-4-2-1-3-5-20)11-19(22)13-25(12-18,16-24)23(29)28-21-8-6-17(15-27)7-9-21/h1-5,17-19,21-22H,6-16,27H2,(H,28,29)
InChIKeyLKKMOIYYDPZYHH-UHFFFAOYSA-N
MW431.09 g/mol
LogP5.42
Rot. Bonds5

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

N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide (PubChem CID 162525268) has the molecular formula C25H35ClN2S and a molecular weight of 431.09 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
PubChem CID162525268
Molecular FormulaC25H35ClN2S
Molecular Weight431.09 g/mol
Exact Mass430.22
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
SMILESNCC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CCl)C3)CC1
InChIInChI=1S/C25H35ClN2S/c26-14-22-18-10-24(20-4-2-1-3-5-20)11-19(22)13-25(12-18,16-24)23(29)28-21-8-6-17(15-27)7-9-21/h1-5,17-19,21-22H,6-16,27H2,(H,28,29)
InChIKeyLKKMOIYYDPZYHH-UHFFFAOYSA-N
XLogP5.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.09
LogP ≤ 55.42
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide (CID 162525268) is N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide is NCC1CCC(NC(=S)C23CC4CC(c5ccccc5)(CC(C2)C4CCl)C3)CC1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide?
The InChIKey is LKKMOIYYDPZYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2S/c26-14-22-18-10-24(20-4-2-1-3-5-20)11-19(22)13-25(12-18,16-24)23(29)28-21-8-6-17(15-27)7-9-21/h1-5,17-19,21-22H,6-16,27H2,(H,28,29).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide?
N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide has a molecular weight of 431.09 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide is sourced from PubChem (CID 162525268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).