2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide

C18H21N3OS — CID 17386378

IUPAC2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide
SMILESCCCCNC(=S)C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H21N3OS/c1-2-3-10-20-18(23)17(22)21-16-6-4-14(5-7-16)13-15-8-11-19-12-9-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyROLKOWRMYBKWFO-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.33
Rot. Bonds6

About 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide

2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide (PubChem CID 17386378) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide.

Molecular Properties

Compound Name2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide
PubChem CID17386378
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide
SMILESCCCCNC(=S)C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H21N3OS/c1-2-3-10-20-18(23)17(22)21-16-6-4-14(5-7-16)13-15-8-11-19-12-9-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyROLKOWRMYBKWFO-UHFFFAOYSA-N
XLogP3.33
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 47102790
N-octyl-N'-[4-[[4-(2-oxopropanoylamino)phenyl]methyl]phenyl]oxamide
CID 135298855
2-(benzylamino)-N-(4-butylphenyl)-2-sulfanylideneacetamide
CID 4005659
2,2-dimethyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 2995900
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
2-amino-2-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 110460952
N'-(4-butylphenyl)-N-pentyloxamide
CID 108502416
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
N-butylpyridine-4-carboxamide
CID 5030535
N,N'-bis(4-butylphenyl)oxamide
CID 3438016

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide?
The IUPAC name of 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide (CID 17386378) is 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide.
What is the SMILES notation for 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide?
The canonical SMILES for 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide is CCCCNC(=S)C(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide?
The InChIKey is ROLKOWRMYBKWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-3-10-20-18(23)17(22)21-16-6-4-14(5-7-16)13-15-8-11-19-12-9-15/h4-9,11-12H,2-3,10,13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide?
2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide has a molecular weight of 327.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]-2-sulfanylideneacetamide is sourced from PubChem (CID 17386378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).