2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide

C16H28N2OS2 — CID 79901099

IUPAC2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide
SMILESNC(=S)CN(C1CCCC1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H28N2OS2/c17-15(20)12-18(13-3-1-2-4-13)14-5-8-19-16(11-14)6-9-21-10-7-16/h13-14H,1-12H2,(H2,17,20)
InChIKeyMROBVNHOWLOOAX-UHFFFAOYSA-N
MW328.55 g/mol
LogP2.96
Rot. Bonds4

About 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide

2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide (PubChem CID 79901099) has the molecular formula C16H28N2OS2 and a molecular weight of 328.55 g/mol. Its IUPAC name is 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide
PubChem CID79901099
Molecular FormulaC16H28N2OS2
Molecular Weight328.55 g/mol
Exact Mass328.16
IUPAC Name2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide
SMILESNC(=S)CN(C1CCCC1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H28N2OS2/c17-15(20)12-18(13-3-1-2-4-13)14-5-8-19-16(11-14)6-9-21-10-7-16/h13-14H,1-12H2,(H2,17,20)
InChIKeyMROBVNHOWLOOAX-UHFFFAOYSA-N
XLogP2.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-cyclobutyl-N'-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethane-1,2-diamine
CID 102875329
2-[cyclopentyl(5-oxaspiro[3.5]nonan-8-yl)amino]-N'-hydroxyethanimidamide
CID 79905989
2-[cyclopropyl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894047
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900011
3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide
CID 79906024
1-[[methyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]methyl]cyclopentan-1-ol
CID 114952588
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
N'-cyclopentyl-N'-(1-oxaspiro[5.5]undecan-4-yl)propane-1,3-diamine
CID 79901023
ethyl 2-[ethyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]acetate
CID 79920431
3-[cyclopropyl(6-oxaspiro[4.5]decan-9-yl)amino]propanimidamide
CID 79906210
3-[cyclopropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanenitrile
CID 79903016

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide?
The IUPAC name of 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide (CID 79901099) is 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide.
What is the SMILES notation for 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide?
The canonical SMILES for 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide is NC(=S)CN(C1CCCC1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide?
The InChIKey is MROBVNHOWLOOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS2/c17-15(20)12-18(13-3-1-2-4-13)14-5-8-19-16(11-14)6-9-21-10-7-16/h13-14H,1-12H2,(H2,17,20).
What are the key properties of 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide?
2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide has a molecular weight of 328.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide is sourced from PubChem (CID 79901099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).