3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide

C15H22N2OS — CID 61431933

IUPAC3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)CC1CCCCO1
InChIInChI=1S/C15H22N2OS/c1-17(11-14-7-2-3-8-18-14)10-12-5-4-6-13(9-12)15(16)19/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H2,16,19)
InChIKeyKQOGGCAEJSXGQG-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.32
Rot. Bonds5

About 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide

3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide (PubChem CID 61431933) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
PubChem CID61431933
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)CC1CCCCO1
InChIInChI=1S/C15H22N2OS/c1-17(11-14-7-2-3-8-18-14)10-12-5-4-6-13(9-12)15(16)19/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H2,16,19)
InChIKeyKQOGGCAEJSXGQG-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.32
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(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
N-[[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62436952
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
CID 62966538
N-[[4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62430129
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
3-(chloromethyl)-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61435695
2-fluoro-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzonitrile
CID 103758414

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide (CID 61431933) is 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)CC1CCCCO1.
What is the InChIKey of 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is KQOGGCAEJSXGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-17(11-14-7-2-3-8-18-14)10-12-5-4-6-13(9-12)15(16)19/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H2,16,19).
What are the key properties of 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61431933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).