N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide

C14H21NOS — CID 107023755

IUPACN-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide
SMILESCCN(C(=O)C(S)C(C)C)c1cccc(C)c1
InChIInChI=1S/C14H21NOS/c1-5-15(14(16)13(17)10(2)3)12-8-6-7-11(4)9-12/h6-10,13,17H,5H2,1-4H3
InChIKeyHDHQMVBODQTBGW-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.30
Rot. Bonds4

About N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide

N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide (PubChem CID 107023755) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide
PubChem CID107023755
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide
SMILESCCN(C(=O)C(S)C(C)C)c1cccc(C)c1
InChIInChI=1S/C14H21NOS/c1-5-15(14(16)13(17)10(2)3)12-8-6-7-11(4)9-12/h6-10,13,17H,5H2,1-4H3
InChIKeyHDHQMVBODQTBGW-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-ethyl-3-methyl-N-(3-methylphenyl)butanamide
CID 22690792
4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497969
2-bromo-N-ethyl-N-(3-methylphenyl)butanamide
CID 25219729
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
N-ethyl-N-(3-methylphenyl)-4-sulfanylbenzamide
CID 107023760
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
2,2,2-trichloro-N-ethyl-N-(3-methylphenyl)acetamide
CID 533177
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
N-ethyl-N-(3-methylphenyl)-3-phenylbutanamide
CID 21488716
N-ethyl-N,2-bis(3-methylphenyl)acetamide
CID 113099036
2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
CID 113167645
2-chloro-N-[ethyl-(3-methylphenyl)carbamoyl]acetamide
CID 61103967

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide?
The IUPAC name of N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide (CID 107023755) is N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide.
What is the SMILES notation for N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide?
The canonical SMILES for N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide is CCN(C(=O)C(S)C(C)C)c1cccc(C)c1.
What is the InChIKey of N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide?
The InChIKey is HDHQMVBODQTBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-5-15(14(16)13(17)10(2)3)12-8-6-7-11(4)9-12/h6-10,13,17H,5H2,1-4H3.
What are the key properties of N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide?
N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide has a molecular weight of 251.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide is sourced from PubChem (CID 107023755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).