N-methylmorpholine-4-carbothioamide

C6H12N2OS — CID 686504

IUPACN-methylmorpholine-4-carbothioamide
SMILESCNC(=S)N1CCOCC1
InChIInChI=1S/C6H12N2OS/c1-7-6(10)8-2-4-9-5-3-8/h2-5H2,1H3,(H,7,10)
InChIKeyRBGNHXFRXKFNSA-UHFFFAOYSA-N
MW160.24 g/mol
LogP-0.18
Rot. Bonds

About N-methylmorpholine-4-carbothioamide

N-methylmorpholine-4-carbothioamide (PubChem CID 686504) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is N-methylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-methylmorpholine-4-carbothioamide
PubChem CID686504
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC NameN-methylmorpholine-4-carbothioamide
SMILESCNC(=S)N1CCOCC1
InChIInChI=1S/C6H12N2OS/c1-7-6(10)8-2-4-9-5-3-8/h2-5H2,1H3,(H,7,10)
InChIKeyRBGNHXFRXKFNSA-UHFFFAOYSA-N
XLogP-0.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylmorpholine-4-carbothioamide?
The IUPAC name of N-methylmorpholine-4-carbothioamide (CID 686504) is N-methylmorpholine-4-carbothioamide.
What is the SMILES notation for N-methylmorpholine-4-carbothioamide?
The canonical SMILES for N-methylmorpholine-4-carbothioamide is CNC(=S)N1CCOCC1.
What is the InChIKey of N-methylmorpholine-4-carbothioamide?
The InChIKey is RBGNHXFRXKFNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS/c1-7-6(10)8-2-4-9-5-3-8/h2-5H2,1H3,(H,7,10).
What are the key properties of N-methylmorpholine-4-carbothioamide?
N-methylmorpholine-4-carbothioamide has a molecular weight of 160.24 g/mol, XLogP of -0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmorpholine-4-carbothioamide is sourced from PubChem (CID 686504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).