2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide

C19H25N3OS2 — CID 3510119

IUPAC2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide
SMILESCCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H25N3OS2/c1-2-3-11-20-18(23)13-21-19(24)22(15-17-10-7-12-25-17)14-16-8-5-4-6-9-16/h4-10,12H,2-3,11,13-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyALWHCICLIAVCHT-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.54
Rot. Bonds9

About 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide

2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide (PubChem CID 3510119) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide.

Molecular Properties

Compound Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide
PubChem CID3510119
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide
SMILESCCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H25N3OS2/c1-2-3-11-20-18(23)13-21-19(24)22(15-17-10-7-12-25-17)14-16-8-5-4-6-9-16/h4-10,12H,2-3,11,13-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyALWHCICLIAVCHT-UHFFFAOYSA-N
XLogP3.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.54
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

({[Benzyl(thien-2-ylmethyl)amino]-carbonothioyl}amino)acetic acid
CID 776647
3-Benzyl-5-(2-(methylthio)ethyl)-2-thioxoimidazolidin-4-one
CID 2901741
ethyl N-{[benzyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 4349172
N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2-phenylacetamide
CID 7809163
1-[2-(Dimethylamino)-3-phenylpropyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
CID 71887675
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 94438674
2-[methyl(thiophen-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 4876213
1-Benzyl-3-(thiophen-2-ylmethyl)urea
CID 858197
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 2569251
N-[2-(4-fluorophenyl)ethyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 2608928
N-(tert-Butylcarbamoyl-methyl)-N-thiophen-2-ylmethyl-2-(toluene-4-sulfonylamino)-acetamide
CID 3206927
Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 3222750

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
The IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide (CID 3510119) is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide.
What is the SMILES notation for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
The canonical SMILES for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide is CCCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
The InChIKey is ALWHCICLIAVCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-2-3-11-20-18(23)13-21-19(24)22(15-17-10-7-12-25-17)14-16-8-5-4-6-9-16/h4-10,12H,2-3,11,13-15H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide?
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide has a molecular weight of 375.56 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-butylacetamide is sourced from PubChem (CID 3510119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).