N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide

C17H26N2OS — CID 79954643

IUPACN-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC2CSCCC2(C)C)cc1
InChIInChI=1S/C17H26N2OS/c1-12(2)16(20)19-14-7-5-13(6-8-14)18-15-11-21-10-9-17(15,3)4/h5-8,12,15,18H,9-11H2,1-4H3,(H,19,20)
InChIKeyWWTLZHDCSPKZRL-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.22
Rot. Bonds4

About N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide

N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide (PubChem CID 79954643) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
PubChem CID79954643
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(NC2CSCCC2(C)C)cc1
InChIInChI=1S/C17H26N2OS/c1-12(2)16(20)19-14-7-5-13(6-8-14)18-15-11-21-10-9-17(15,3)4/h5-8,12,15,18H,9-11H2,1-4H3,(H,19,20)
InChIKeyWWTLZHDCSPKZRL-UHFFFAOYSA-N
XLogP4.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[4-(thiolan-3-ylamino)phenyl]propanamide
CID 43683733
4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine
CID 79951504
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
N-[4-[(5,5-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
CID 79953478
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112
2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
CID 79947927
N-(4,4-dimethylthian-3-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 79948338
4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
CID 79948866
2-methyl-N-[4-(oxolan-3-ylamino)phenyl]propanamide
CID 55200964
[4-[[(4,4-dimethylthian-3-yl)amino]methyl]phenyl]methanol
CID 107229911
N-[4-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43346560
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide (CID 79954643) is N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(NC2CSCCC2(C)C)cc1.
What is the InChIKey of N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide?
The InChIKey is WWTLZHDCSPKZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12(2)16(20)19-14-7-5-13(6-8-14)18-15-11-21-10-9-17(15,3)4/h5-8,12,15,18H,9-11H2,1-4H3,(H,19,20).
What are the key properties of N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide?
N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide has a molecular weight of 306.48 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,4-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 79954643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).