2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide

C23H25N3O2S2 — CID 3510122

IUPAC2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C23H25N3O2S2/c1-28-21-12-6-5-10-19(21)14-24-22(27)15-25-23(29)26(17-20-11-7-13-30-20)16-18-8-3-2-4-9-18/h2-13H,14-17H2,1H3,(H,24,27)(H,25,29)
InChIKeySBUQEYLXZPXIIY-UHFFFAOYSA-N
MW439.61 g/mol
LogP3.95
Rot. Bonds9

About 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide

2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide (PubChem CID 3510122) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
PubChem CID3510122
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide
SMILESCOc1ccccc1CNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C23H25N3O2S2/c1-28-21-12-6-5-10-19(21)14-24-22(27)15-25-23(29)26(17-20-11-7-13-30-20)16-18-8-3-2-4-9-18/h2-13H,14-17H2,1H3,(H,24,27)(H,25,29)
InChIKeySBUQEYLXZPXIIY-UHFFFAOYSA-N
XLogP3.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(thiophen-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 41375506
N-[(2-methoxyphenyl)methyl]-2-(methylamino)-N-(thiophen-2-ylmethyl)acetamide
CID 119685026
1-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 38159170
4-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 8891705
1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46371517
N-[2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9270265
2-hydroxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 112795014
2-[ethyl(thiophen-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 86909948
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
2-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 119268849
3-amino-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)propanamide
CID 119268847
3,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 8700024

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide (CID 3510122) is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide is COc1ccccc1CNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
The InChIKey is SBUQEYLXZPXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-28-21-12-6-5-10-19(21)14-24-22(27)15-25-23(29)26(17-20-11-7-13-30-20)16-18-8-3-2-4-9-18/h2-13H,14-17H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide?
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide has a molecular weight of 439.61 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(2-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3510122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).