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

C15H22N2OS — CID 61431885

IUPAC4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1)CC1CCCCO1
InChIInChI=1S/C15H22N2OS/c1-17(11-14-4-2-3-9-18-14)10-12-5-7-13(8-6-12)15(16)19/h5-8,14H,2-4,9-11H2,1H3,(H2,16,19)
InChIKeyBZUSRPDOPSVQKR-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.32
Rot. Bonds5

About 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide

4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide (PubChem CID 61431885) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
PubChem CID61431885
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1)CC1CCCCO1
InChIInChI=1S/C15H22N2OS/c1-17(11-14-4-2-3-9-18-14)10-12-5-7-13(8-6-12)15(16)19/h5-8,14H,2-4,9-11H2,1H3,(H2,16,19)
InChIKeyBZUSRPDOPSVQKR-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

3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431933
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
N-[[4-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62430129
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 107879242
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
2-fluoro-4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 106699147
4-[[cyclopentylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63632817
1-(4-fluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432503
4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
CID 43611189
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
N,N-dimethyl-5-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]pyrimidin-2-amine
CID 99576651

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide (CID 61431885) is 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccc(C(N)=S)cc1)CC1CCCCO1.
What is the InChIKey of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is BZUSRPDOPSVQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-17(11-14-4-2-3-9-18-14)10-12-5-7-13(8-6-12)15(16)19/h5-8,14H,2-4,9-11H2,1H3,(H2,16,19).
What are the key properties of 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide?
4-[[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 4-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61431885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).