N-(3-methylbutyl)-2-phenylsulfanylpropanamide

C14H21NOS — CID 4791698

IUPACN-(3-methylbutyl)-2-phenylsulfanylpropanamide
SMILESCC(C)CCNC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C14H21NOS/c1-11(2)9-10-15-14(16)12(3)17-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,15,16)
InChIKeyQMVXJBOQKUCHTK-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.33
Rot. Bonds6

About N-(3-methylbutyl)-2-phenylsulfanylpropanamide

N-(3-methylbutyl)-2-phenylsulfanylpropanamide (PubChem CID 4791698) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-phenylsulfanylpropanamide
PubChem CID4791698
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC NameN-(3-methylbutyl)-2-phenylsulfanylpropanamide
SMILESCC(C)CCNC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C14H21NOS/c1-11(2)9-10-15-14(16)12(3)17-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,15,16)
InChIKeyQMVXJBOQKUCHTK-UHFFFAOYSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
2-(3-formylphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 66354927
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
CID 66347435
(2S)-2-phenylsulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 40604017
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
N-(3-ethoxypropyl)-2-phenylsulfanylpropanamide
CID 3584948
(2R)-N-[(1S)-3-methyl-1-phenylbutyl]-2-phenylsulfanylpropanamide
CID 93487870
N-(2-ethyl-2-hydroxybutyl)-2-phenylsulfanylpropanamide
CID 111483364

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-phenylsulfanylpropanamide?
The IUPAC name of N-(3-methylbutyl)-2-phenylsulfanylpropanamide (CID 4791698) is N-(3-methylbutyl)-2-phenylsulfanylpropanamide.
What is the SMILES notation for N-(3-methylbutyl)-2-phenylsulfanylpropanamide?
The canonical SMILES for N-(3-methylbutyl)-2-phenylsulfanylpropanamide is CC(C)CCNC(=O)C(C)Sc1ccccc1.
What is the InChIKey of N-(3-methylbutyl)-2-phenylsulfanylpropanamide?
The InChIKey is QMVXJBOQKUCHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(2)9-10-15-14(16)12(3)17-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,15,16).
What are the key properties of N-(3-methylbutyl)-2-phenylsulfanylpropanamide?
N-(3-methylbutyl)-2-phenylsulfanylpropanamide has a molecular weight of 251.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-phenylsulfanylpropanamide is sourced from PubChem (CID 4791698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).