N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide

C16H24N2OS — CID 79955057

IUPACN-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C16H24N2OS/c1-4-15(19)18-13-7-5-6-12(8-13)17-14-9-16(2,3)11-20-10-14/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyFCZKSTHQNXAQGG-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.98
Rot. Bonds4

About N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide

N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide (PubChem CID 79955057) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide
PubChem CID79955057
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC2CSCC(C)(C)C2)c1
InChIInChI=1S/C16H24N2OS/c1-4-15(19)18-13-7-5-6-12(8-13)17-14-9-16(2,3)11-20-10-14/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyFCZKSTHQNXAQGG-UHFFFAOYSA-N
XLogP3.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4-hydroxycyclohexyl)amino]phenyl]propanamide
CID 106593504
3-[(5,5-dimethylthian-3-yl)amino]benzenesulfonamide
CID 79955506
N-[3-[(4-propan-2-ylcyclohexyl)amino]phenyl]propanamide
CID 62702824
3-[(5,5-dimethylthian-3-yl)amino]benzonitrile
CID 79955320
N-[4-[(5,5-dimethylthian-3-yl)amino]phenyl]-2-methylpropanamide
CID 79953478
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537
N-[3-[(5,5-dimethylthian-3-yl)amino]-4-fluorophenyl]acetamide
CID 79956147
N-[3-[(1-methylazepan-4-yl)amino]phenyl]propanamide
CID 65071494
N-[3-(propanoylamino)phenyl]-1,3-thiazolidine-4-carboxamide
CID 61250253
N-(4-bromophenyl)-5,5-dimethylthian-3-amine
CID 79955508
5-[(5,5-dimethylthian-3-yl)amino]isoindole-1,3-dione
CID 79956395
3-[4-[(5,5-dimethylthian-3-yl)amino]phenoxy]propanamide
CID 79953359

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide?
The IUPAC name of N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide (CID 79955057) is N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide?
The canonical SMILES for N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide is CCC(=O)Nc1cccc(NC2CSCC(C)(C)C2)c1.
What is the InChIKey of N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide?
The InChIKey is FCZKSTHQNXAQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-4-15(19)18-13-7-5-6-12(8-13)17-14-9-16(2,3)11-20-10-14/h5-8,14,17H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide?
N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide has a molecular weight of 292.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5,5-dimethylthian-3-yl)amino]phenyl]propanamide is sourced from PubChem (CID 79955057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).