N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine

C14H21NO2S — CID 63924284

IUPACN-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCc1ccc(CNC2CCCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H21NO2S/c1-11-5-6-13(8-12(11)2)9-15-14-4-3-7-18(16,17)10-14/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3
InChIKeyCTUUSXGCNSVXIW-UHFFFAOYSA-N
MW267.39 g/mol
LogP1.97
Rot. Bonds3

About N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine

N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63924284) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID63924284
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCc1ccc(CNC2CCCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H21NO2S/c1-11-5-6-13(8-12(11)2)9-15-14-4-3-7-18(16,17)10-14/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3
InChIKeyCTUUSXGCNSVXIW-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
N-[(3,4-dimethylphenyl)methyl]-1-methylpiperidin-3-amine
CID 61211231
N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922527
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine (CID 63924284) is N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine is Cc1ccc(CNC2CCCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is CTUUSXGCNSVXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-5-6-13(8-12(11)2)9-15-14-4-3-7-18(16,17)10-14/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine?
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 267.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).