N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide

C17H26N2OS — CID 79954960

IUPACN-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC2CSCCC2(C)C)c1C
InChIInChI=1S/C17H26N2OS/c1-5-16(20)19-14-8-6-7-13(12(14)2)18-15-11-21-10-9-17(15,3)4/h6-8,15,18H,5,9-11H2,1-4H3,(H,19,20)
InChIKeyHCNRKWWQAGHNQW-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.29
Rot. Bonds4

About N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide

N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide (PubChem CID 79954960) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide
PubChem CID79954960
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC NameN-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC2CSCCC2(C)C)c1C
InChIInChI=1S/C17H26N2OS/c1-5-16(20)19-14-8-6-7-13(12(14)2)18-15-11-21-10-9-17(15,3)4/h6-8,15,18H,5,9-11H2,1-4H3,(H,19,20)
InChIKeyHCNRKWWQAGHNQW-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
CID 79948443
N-[3-[(4,4-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79951402
N-(4,4-dimethylthian-3-yl)-2-methylpyridin-3-amine
CID 79948628
4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
CID 79948163
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112
N-[2-methyl-3-(propanoylamino)phenyl]benzamide
CID 38300041
4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine
CID 79954962
N-[3-(hexan-3-ylamino)-2-methylphenyl]propanamide
CID 103930833
N-[2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenyl]propanamide
CID 115949978
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
N-[2-methyl-3-(propanoylamino)phenyl]-3-phenylpropanamide
CID 38300101
3-chloro-2,2-dimethyl-N-[2-methyl-3-(propanoylamino)phenyl]propanamide
CID 63680386

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide (CID 79954960) is N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide is CCC(=O)Nc1cccc(NC2CSCCC2(C)C)c1C.
What is the InChIKey of N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide?
The InChIKey is HCNRKWWQAGHNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-5-16(20)19-14-8-6-7-13(12(14)2)18-15-11-21-10-9-17(15,3)4/h6-8,15,18H,5,9-11H2,1-4H3,(H,19,20).
What are the key properties of N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide?
N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide has a molecular weight of 306.48 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,4-dimethylthian-3-yl)amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 79954960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).