2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid

C16H17N3O2S — CID 776639

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C16H17N3O2S/c20-15(21)10-18-16(22)19(11-13-5-2-1-3-6-13)12-14-7-4-8-17-9-14/h1-9H,10-12H2,(H,18,22)(H,20,21)
InChIKeyWMDILDCVCVZUMV-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.04
Rot. Bonds6

About 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid (PubChem CID 776639) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid
PubChem CID776639
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C16H17N3O2S/c20-15(21)10-18-16(22)19(11-13-5-2-1-3-6-13)12-14-7-4-8-17-9-14/h1-9H,10-12H2,(H,18,22)(H,20,21)
InChIKeyWMDILDCVCVZUMV-UHFFFAOYSA-N
XLogP2.04
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.04
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

1-Benzyl-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726729
1-Benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
CID 951311
N-Benzyl-2-({benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)acetamide
CID 4246221
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-cyclohexylacetamide
CID 4250189
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-(1-phenylethyl)acetamide
CID 5128590
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-(3-methylbutyl)acetamide
CID 5128597
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-(2-methoxyethyl)acetamide
CID 5152118
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-(2,2-dimethoxyethyl)acetamide
CID 16194281
3-Benzyl-1-ethyl-1-(pyridin-4-ylmethyl)thiourea
CID 2477775
Ethyl N-{[3-(Pyridin-3-Yl)benzyl]carbamoyl}glycinate
CID 121231452
1-Benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5130852
ethyl N-{[benzyl(pyridin-3-ylmethyl)amino]carbonothioyl}glycinate
CID 4177030

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid (CID 776639) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid?
The InChIKey is WMDILDCVCVZUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-15(21)10-18-16(22)19(11-13-5-2-1-3-6-13)12-14-7-4-8-17-9-14/h1-9H,10-12H2,(H,18,22)(H,20,21).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid has a molecular weight of 315.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]acetic acid is sourced from PubChem (CID 776639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).