1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide

C14H24N2OS — CID 80590481

IUPAC1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCCC1CCCN(C(=O)C2(C(N)=S)CCC2)CC1
InChIInChI=1S/C14H24N2OS/c1-2-11-5-3-9-16(10-6-11)13(17)14(12(15)18)7-4-8-14/h11H,2-10H2,1H3,(H2,15,18)
InChIKeyXQQVMOOLZZSIQT-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.48
Rot. Bonds3

About 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide

1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80590481) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80590481
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
SMILESCCC1CCCN(C(=O)C2(C(N)=S)CCC2)CC1
InChIInChI=1S/C14H24N2OS/c1-2-11-5-3-9-16(10-6-11)13(17)14(12(15)18)7-4-8-14/h11H,2-10H2,1H3,(H2,15,18)
InChIKeyXQQVMOOLZZSIQT-UHFFFAOYSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propylpiperidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 62205619
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
1-[4-(1-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 106835942
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
(1-aminocyclohexyl)-(4-ethylazepan-1-yl)methanone;hydrochloride
CID 119329946
1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
CID 80590036
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 107227387
1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80588872
1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
CID 63514275
1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80589211
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103195835

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide (CID 80590481) is 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide is CCC1CCCN(C(=O)C2(C(N)=S)CCC2)CC1.
What is the InChIKey of 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is XQQVMOOLZZSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-2-11-5-3-9-16(10-6-11)13(17)14(12(15)18)7-4-8-14/h11H,2-10H2,1H3,(H2,15,18).
What are the key properties of 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide?
1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 268.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80590481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).