2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide

C19H22N2OS — CID 4005659

IUPAC2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide
SMILESCCCCc1ccc(NC(=O)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H22N2OS/c1-2-3-7-15-10-12-17(13-11-15)21-18(22)19(23)20-14-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14H2,1H3,(H,20,23)(H,21,22)
InChIKeyUFISJYXCCAIXMN-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.08
Rot. Bonds6

About 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide

2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide (PubChem CID 4005659) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide
PubChem CID4005659
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide
SMILESCCCCc1ccc(NC(=O)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H22N2OS/c1-2-3-7-15-10-12-17(13-11-15)21-18(22)19(23)20-14-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14H2,1H3,(H,20,23)(H,21,22)
InChIKeyUFISJYXCCAIXMN-UHFFFAOYSA-N
XLogP4.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
(4-butylphenyl)methylcarbamic acid
CID 22507604
N-(4-butylphenyl)-N'-naphthalen-1-yloxamide
CID 108502463
N'-(4-butylphenyl)-N-[(2-fluorophenyl)methyl]oxamide
CID 108502509
N'-(4-butylphenyl)-N-pentyloxamide
CID 108502416
N-(4-butylphenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 2290937
butylbenzene;carbonic acid
CID 158278492
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
N-(4-butylphenyl)-2-naphthalen-1-ylacetamide
CID 7314094
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide?
The IUPAC name of 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide (CID 4005659) is 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide?
The canonical SMILES for 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide is CCCCc1ccc(NC(=O)C(=S)NCc2ccccc2)cc1.
What is the InChIKey of 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide?
The InChIKey is UFISJYXCCAIXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-2-3-7-15-10-12-17(13-11-15)21-18(22)19(23)20-14-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide?
2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide has a molecular weight of 326.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 4005659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).