N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide

C17H20N2OS — CID 166716258

IUPACN-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide
SMILESCCCC(=O)N(Cc1ccccc1)c1cc(N)ccc1S
InChIInChI=1S/C17H20N2OS/c1-2-6-17(20)19(12-13-7-4-3-5-8-13)15-11-14(18)9-10-16(15)21/h3-5,7-11,21H,2,6,12,18H2,1H3
InChIKeyNQSMMZRWLRBFRH-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.89
Rot. Bonds5

About N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide

N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide (PubChem CID 166716258) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide.

Molecular Properties

Compound NameN-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide
PubChem CID166716258
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC NameN-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide
SMILESCCCC(=O)N(Cc1ccccc1)c1cc(N)ccc1S
InChIInChI=1S/C17H20N2OS/c1-2-6-17(20)19(12-13-7-4-3-5-8-13)15-11-14(18)9-10-16(15)21/h3-5,7-11,21H,2,6,12,18H2,1H3
InChIKeyNQSMMZRWLRBFRH-UHFFFAOYSA-N
XLogP3.89
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-benzylcarbamic acid
CID 69046621
3-[benzyl(butanoyl)amino]-4-(2-nitroethyl)benzoic acid
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N-(2-aminophenyl)-N-propylbutanamide
CID 63230657
N-benzyl-N-butan-2-ylbutanamide
CID 60717440
5-amino-2-[benzyl(ethyl)amino]benzamide
CID 61307466
3-(3-aminophenyl)-N-benzyl-N-ethylpropanamide
CID 28713346
1-(4-aminophenyl)-1-benzylurea
CID 154248103
3-N-benzyl-3-N-ethyl-4-methylbenzene-1,3-diamine
CID 62589958
1-N-benzyl-1-N,2-dimethylbenzene-1,4-diamine
CID 43165465
N-benzyl-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132649959
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide?
The IUPAC name of N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide (CID 166716258) is N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide.
What is the SMILES notation for N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide?
The canonical SMILES for N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide is CCCC(=O)N(Cc1ccccc1)c1cc(N)ccc1S.
What is the InChIKey of N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide?
The InChIKey is NQSMMZRWLRBFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-6-17(20)19(12-13-7-4-3-5-8-13)15-11-14(18)9-10-16(15)21/h3-5,7-11,21H,2,6,12,18H2,1H3.
What are the key properties of N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide?
N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide has a molecular weight of 300.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-sulfanylphenyl)-N-benzylbutanamide is sourced from PubChem (CID 166716258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).