N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide

C9H16N2O3S2 — CID 2906052

IUPACN-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide
SMILESO=S1(=O)CCC(NC(=S)N2CCOCC2)C1
InChIInChI=1S/C9H16N2O3S2/c12-16(13)6-1-8(7-16)10-9(15)11-2-4-14-5-3-11/h8H,1-7H2,(H,10,15)
InChIKeyQBTSDLULPYTFCR-UHFFFAOYSA-N
MW264.37 g/mol
LogP-0.62
Rot. Bonds1

About N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide

N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide (PubChem CID 2906052) has the molecular formula C9H16N2O3S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide
PubChem CID2906052
Molecular FormulaC9H16N2O3S2
Molecular Weight264.37 g/mol
Exact Mass264.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide
SMILESO=S1(=O)CCC(NC(=S)N2CCOCC2)C1
InChIInChI=1S/C9H16N2O3S2/c12-16(13)6-1-8(7-16)10-9(15)11-2-4-14-5-3-11/h8H,1-7H2,(H,10,15)
InChIKeyQBTSDLULPYTFCR-UHFFFAOYSA-N
XLogP-0.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-1,1-dioxidotetrahydrothien-3-yl)morpholine-4-carbothioamide
CID 2906233
(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-(3-morpholin-4-yl-propyl)-amine
CID 3144943
N-(1,1-dioxidotetrahydrothiophen-3-yl)morpholine-4-carboxamide
CID 3706026
N-(4-(methylsulfinyl)butyl)morpholine-4-carbothioamide
CID 86685797
N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide
CID 88559855
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]morpholine-4-carbothioamide
CID 1849277
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]morpholine-4-carbothioamide
CID 1849278
N-[(3S)-1,1-dioxothiolan-3-yl]morpholine-4-carboxamide
CID 2407952
3-(1,1-Dioxothiolan-3-yl)-1,1-bis(2-hydroxyethyl)thiourea
CID 3760474
N-(4-chloro-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide
CID 4351811
N-[(3R)-1,1-dioxothiolan-3-yl]morpholine-4-carboxamide
CID 6598147
(3S)-3-morpholin-4-ium-4-ylthiolane 1,1-dioxide
CID 7072042

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide (CID 2906052) is N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide is O=S1(=O)CCC(NC(=S)N2CCOCC2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
The InChIKey is QBTSDLULPYTFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S2/c12-16(13)6-1-8(7-16)10-9(15)11-2-4-14-5-3-11/h8H,1-7H2,(H,10,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide has a molecular weight of 264.37 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide is sourced from PubChem (CID 2906052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).