N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide

C13H18N2OS — CID 971550

IUPACN-[(4-methylphenyl)methyl]morpholine-4-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-11-2-4-12(5-3-11)10-14-13(17)15-6-8-16-9-7-15/h2-5H,6-10H2,1H3,(H,14,17)
InChIKeyIDTMRCPASQNQIV-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.70
Rot. Bonds2

About N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide

N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide (PubChem CID 971550) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]morpholine-4-carbothioamide
PubChem CID971550
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-[(4-methylphenyl)methyl]morpholine-4-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCOCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-11-2-4-12(5-3-11)10-14-13(17)15-6-8-16-9-7-15/h2-5H,6-10H2,1H3,(H,14,17)
InChIKeyIDTMRCPASQNQIV-UHFFFAOYSA-N
XLogP1.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.70
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-[(4-methylphenyl)methyl]morpholine-4-carbothioamide?
The IUPAC name of N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide (CID 971550) is N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide is Cc1ccc(CNC(=S)N2CCOCC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide?
The InChIKey is IDTMRCPASQNQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-11-2-4-12(5-3-11)10-14-13(17)15-6-8-16-9-7-15/h2-5H,6-10H2,1H3,(H,14,17).
What are the key properties of N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide?
N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 971550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).