2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid

C15H16N2O2S2 — CID 776647

IUPAC2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C15H16N2O2S2/c18-14(19)9-16-15(20)17(11-13-7-4-8-21-13)10-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,20)(H,18,19)
InChIKeyVWTAXEVITSLTHG-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.71
Rot. Bonds6

About 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid

2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid (PubChem CID 776647) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
PubChem CID776647
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C15H16N2O2S2/c18-14(19)9-16-15(20)17(11-13-7-4-8-21-13)10-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,20)(H,18,19)
InChIKeyVWTAXEVITSLTHG-UHFFFAOYSA-N
XLogP2.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-{[benzyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 4349172
2-({Benzyl[(thiophen-2-YL)methyl]carbamothioyl}amino)-N-butylacetamide
CID 3510119
({[Cyclopentyl(thien-2-ylmethyl)amino]-carbonothioyl}amino)acetic acid
CID 773746
N-{[cyclohexyl(thien-2-ylmethyl)amino]carbonothioyl}glycine
CID 4642110
(2R)-3-benzylsulfanyl-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanoic acid
CID 68862873
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 68862874
3-[(4-Fluorophenyl)methyl]-1-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8475458
3-[(4-Fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-(thiophen-3-ylmethyl)urea
CID 49614042
2-[(4-Fluoro-3-thiophen-2-ylphenyl)methylamino]acetic acid
CID 61102279
3-Benzyl-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 2474548
1-Benzyl-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2726733
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
CID 5077666

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid (CID 776647) is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The InChIKey is VWTAXEVITSLTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c18-14(19)9-16-15(20)17(11-13-7-4-8-21-13)10-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,20)(H,18,19).
What are the key properties of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid has a molecular weight of 320.44 g/mol, XLogP of 2.71, 6 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]acetic acid is sourced from PubChem (CID 776647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).