N-(2,6-diethylphenyl)azetidine-1-carbothioamide

C14H20N2S — CID 97184843

IUPACN-(2,6-diethylphenyl)azetidine-1-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CCC1
InChIInChI=1S/C14H20N2S/c1-3-11-7-5-8-12(4-2)13(11)15-14(17)16-9-6-10-16/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,15,17)
InChIKeyDDIRLNYRFAFNHT-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.21
Rot. Bonds3

About N-(2,6-diethylphenyl)azetidine-1-carbothioamide

N-(2,6-diethylphenyl)azetidine-1-carbothioamide (PubChem CID 97184843) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)azetidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)azetidine-1-carbothioamide
PubChem CID97184843
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC NameN-(2,6-diethylphenyl)azetidine-1-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CCC1
InChIInChI=1S/C14H20N2S/c1-3-11-7-5-8-12(4-2)13(11)15-14(17)16-9-6-10-16/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,15,17)
InChIKeyDDIRLNYRFAFNHT-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide
CID 2100934
4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide
CID 46373883
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
N-(2,6-diethylphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971661
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192792
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
N-(2,6-diethylphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044646
N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3729037
N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide
CID 71940901
N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
2-N-(2,6-diethylphenyl)-1-N-propan-2-ylpyrazolidine-1,2-dicarboxamide
CID 3538975

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)azetidine-1-carbothioamide?
The IUPAC name of N-(2,6-diethylphenyl)azetidine-1-carbothioamide (CID 97184843) is N-(2,6-diethylphenyl)azetidine-1-carbothioamide.
What is the SMILES notation for N-(2,6-diethylphenyl)azetidine-1-carbothioamide?
The canonical SMILES for N-(2,6-diethylphenyl)azetidine-1-carbothioamide is CCc1cccc(CC)c1NC(=S)N1CCC1.
What is the InChIKey of N-(2,6-diethylphenyl)azetidine-1-carbothioamide?
The InChIKey is DDIRLNYRFAFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-3-11-7-5-8-12(4-2)13(11)15-14(17)16-9-6-10-16/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,15,17).
What are the key properties of N-(2,6-diethylphenyl)azetidine-1-carbothioamide?
N-(2,6-diethylphenyl)azetidine-1-carbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)azetidine-1-carbothioamide is sourced from PubChem (CID 97184843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).