1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide

C16H29N3OS — CID 63514275

IUPAC1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
SMILESCCN(CC)C1CCN(C(=O)C2(C(N)=S)CCCCC2)C1
InChIInChI=1S/C16H29N3OS/c1-3-18(4-2)13-8-11-19(12-13)15(20)16(14(17)21)9-6-5-7-10-16/h13H,3-12H2,1-2H3,(H2,17,21)
InChIKeyBZJOVFNRSGHBQY-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.17
Rot. Bonds5

About 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide

1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide (PubChem CID 63514275) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
PubChem CID63514275
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
SMILESCCN(CC)C1CCN(C(=O)C2(C(N)=S)CCCCC2)C1
InChIInChI=1S/C16H29N3OS/c1-3-18(4-2)13-8-11-19(12-13)15(20)16(14(17)21)9-6-5-7-10-16/h13H,3-12H2,1-2H3,(H2,17,21)
InChIKeyBZJOVFNRSGHBQY-UHFFFAOYSA-N
XLogP2.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
1-[3-(diethylamino)pyrrolidine-1-carbonyl]-N'-hydroxycyclopropane-1-carboximidamide
CID 80593720
1-(4-propylpiperidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 62205619
1-(3-methoxy-4-methylpiperidine-1-carbonyl)cyclohexane-1-carbothioamide
CID 102957842
(1-aminocyclohexyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 60952931
1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
CID 80590481
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 107227387
1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80588872
1-[4-(1-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 106835942
(4-aminooxan-4-yl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 115294891
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbothioamide
CID 81199759
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide (CID 63514275) is 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide is CCN(CC)C1CCN(C(=O)C2(C(N)=S)CCCCC2)C1.
What is the InChIKey of 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide?
The InChIKey is BZJOVFNRSGHBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-3-18(4-2)13-8-11-19(12-13)15(20)16(14(17)21)9-6-5-7-10-16/h13H,3-12H2,1-2H3,(H2,17,21).
What are the key properties of 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide?
1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide has a molecular weight of 311.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide is sourced from PubChem (CID 63514275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).