N-butylmorpholine-4-carbothioamide

C9H18N2OS — CID 3293994

IUPACN-butylmorpholine-4-carbothioamide
SMILESCCCCNC(=S)N1CCOCC1
InChIInChI=1S/C9H18N2OS/c1-2-3-4-10-9(13)11-5-7-12-8-6-11/h2-8H2,1H3,(H,10,13)
InChIKeyRVIWQGHHALRZIR-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.99
Rot. Bonds3

About N-butylmorpholine-4-carbothioamide

N-butylmorpholine-4-carbothioamide (PubChem CID 3293994) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is N-butylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-butylmorpholine-4-carbothioamide
PubChem CID3293994
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC NameN-butylmorpholine-4-carbothioamide
SMILESCCCCNC(=S)N1CCOCC1
InChIInChI=1S/C9H18N2OS/c1-2-3-4-10-9(13)11-5-7-12-8-6-11/h2-8H2,1H3,(H,10,13)
InChIKeyRVIWQGHHALRZIR-UHFFFAOYSA-N
XLogP0.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butylmorpholine-4-carbothioamide?
The IUPAC name of N-butylmorpholine-4-carbothioamide (CID 3293994) is N-butylmorpholine-4-carbothioamide.
What is the SMILES notation for N-butylmorpholine-4-carbothioamide?
The canonical SMILES for N-butylmorpholine-4-carbothioamide is CCCCNC(=S)N1CCOCC1.
What is the InChIKey of N-butylmorpholine-4-carbothioamide?
The InChIKey is RVIWQGHHALRZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-2-3-4-10-9(13)11-5-7-12-8-6-11/h2-8H2,1H3,(H,10,13).
What are the key properties of N-butylmorpholine-4-carbothioamide?
N-butylmorpholine-4-carbothioamide has a molecular weight of 202.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylmorpholine-4-carbothioamide is sourced from PubChem (CID 3293994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).