N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide

C14H21NOS — CID 115167832

IUPACN-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide
SMILESCCC(C)c1ccc(CNC(=O)CCS)cc1
InChIInChI=1S/C14H21NOS/c1-3-11(2)13-6-4-12(5-7-13)10-15-14(16)8-9-17/h4-7,11,17H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyANHDYOIDYLFWDL-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.14
Rot. Bonds6

About N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide

N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167832) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167832
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide
SMILESCCC(C)c1ccc(CNC(=O)CCS)cc1
InChIInChI=1S/C14H21NOS/c1-3-11(2)13-6-4-12(5-7-13)10-15-14(16)8-9-17/h4-7,11,17H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyANHDYOIDYLFWDL-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(4-butan-2-ylphenyl)methyl]-3-methylbutanamide
CID 115154967
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
CID 115141302
N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167853
1-[(4-butan-2-ylphenyl)methyl]-3-propylurea
CID 110774875
N-[(4-butan-2-ylphenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 115178737
N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167842
N-[2-(4-butan-2-ylphenyl)ethyl]-2-chloroacetamide
CID 115162107
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N-[(4-butan-2-ylphenyl)methyl]pyridine-3-carboxamide
CID 110780451
N-[(4-methylphenyl)methyl]butanamide
CID 835678
N-[(4-butan-2-ylphenyl)methyl]oxolane-2-carboxamide
CID 110780449
N-[(4-butan-2-ylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793549

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide (CID 115167832) is N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide is CCC(C)c1ccc(CNC(=O)CCS)cc1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is ANHDYOIDYLFWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-11(2)13-6-4-12(5-7-13)10-15-14(16)8-9-17/h4-7,11,17H,3,8-10H2,1-2H3,(H,15,16).
What are the key properties of N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide?
N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 251.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).