4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide

C14H20N2OS — CID 43611189

IUPAC4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1)C1CCOCC1
InChIInChI=1S/C14H20N2OS/c1-16(13-6-8-17-9-7-13)10-11-2-4-12(5-3-11)14(15)18/h2-5,13H,6-10H2,1H3,(H2,15,18)
InChIKeyBLUPONSKYXETQO-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.93
Rot. Bonds4

About 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide

4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide (PubChem CID 43611189) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
PubChem CID43611189
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1)C1CCOCC1
InChIInChI=1S/C14H20N2OS/c1-16(13-6-8-17-9-7-13)10-11-2-4-12(5-3-11)14(15)18/h2-5,13H,6-10H2,1H3,(H2,15,18)
InChIKeyBLUPONSKYXETQO-UHFFFAOYSA-N
XLogP1.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 61436967
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
N-[[4-(ethylaminomethyl)phenyl]methyl]-N-methyloxan-4-amine
CID 62431673
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 82738639
4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
4-methoxy-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 82738637
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 54995340
4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzamide
CID 47129854
4-[[cyclohexyl(methyl)amino]methyl]benzamide;hydrochloride
CID 166523994
4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide
CID 82736898
N'-hydroxy-2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 106789335

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide (CID 43611189) is 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide is CN(Cc1ccc(C(N)=S)cc1)C1CCOCC1.
What is the InChIKey of 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is BLUPONSKYXETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-16(13-6-8-17-9-7-13)10-11-2-4-12(5-3-11)14(15)18/h2-5,13H,6-10H2,1H3,(H2,15,18).
What are the key properties of 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide?
4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43611189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).