N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide

C16H26N2OS — CID 66349249

IUPACN-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
SMILESCC(C)NCc1cccc(SCCC(=O)NC(C)C)c1
InChIInChI=1S/C16H26N2OS/c1-12(2)17-11-14-6-5-7-15(10-14)20-9-8-16(19)18-13(3)4/h5-7,10,12-13,17H,8-9,11H2,1-4H3,(H,18,19)
InChIKeyQCWXJXFDRGYOBS-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.19
Rot. Bonds8

About N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide

N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide (PubChem CID 66349249) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
PubChem CID66349249
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
SMILESCC(C)NCc1cccc(SCCC(=O)NC(C)C)c1
InChIInChI=1S/C16H26N2OS/c1-12(2)17-11-14-6-5-7-15(10-14)20-9-8-16(19)18-13(3)4/h5-7,10,12-13,17H,8-9,11H2,1-4H3,(H,18,19)
InChIKeyQCWXJXFDRGYOBS-UHFFFAOYSA-N
XLogP3.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66347114
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 66348468
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
CID 66348467
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
CID 82888283
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
N-ethyl-3-[3-(hydroxymethyl)phenyl]sulfanylpropanamide
CID 66347205

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide?
The IUPAC name of N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide (CID 66349249) is N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide?
The canonical SMILES for N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide is CC(C)NCc1cccc(SCCC(=O)NC(C)C)c1.
What is the InChIKey of N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide?
The InChIKey is QCWXJXFDRGYOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-12(2)17-11-14-6-5-7-15(10-14)20-9-8-16(19)18-13(3)4/h5-7,10,12-13,17H,8-9,11H2,1-4H3,(H,18,19).
What are the key properties of N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide?
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide has a molecular weight of 294.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide is sourced from PubChem (CID 66349249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).