2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide

C20H26N4OS — CID 5128589

IUPAC2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C20H26N4OS/c1-3-16(2)23-19(25)13-22-20(26)24(14-17-8-5-4-6-9-17)15-18-10-7-11-21-12-18/h4-12,16H,3,13-15H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyIIDFUUCBBGVFIM-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.87
Rot. Bonds8

About 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide (PubChem CID 5128589) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
PubChem CID5128589
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C20H26N4OS/c1-3-16(2)23-19(25)13-22-20(26)24(14-17-8-5-4-6-9-17)15-18-10-7-11-21-12-18/h4-12,16H,3,13-15H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyIIDFUUCBBGVFIM-UHFFFAOYSA-N
XLogP2.87
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.87
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

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(3-methylbutyl)acetamide
CID 5128597
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 5128594
N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
CID 47785477
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 46988991
N-benzyl-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 110943424
1-[(4-ethylphenyl)methyl]-3-[(2R)-1-methoxypropan-2-yl]-1-(pyridin-3-ylmethyl)urea
CID 95283557
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
N-(1-hydroxypropan-2-yl)-2-pyridin-3-ylacetamide
CID 62691061
N-benzyl-N-ethylpyridine-3-carboxamide;hydrochloride
CID 110755487
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
2-(butan-2-ylamino)acetic acid;3-pyridin-3-ylpropanoic acid
CID 67301169

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide?
The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide (CID 5128589) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide is CCC(C)NC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide?
The InChIKey is IIDFUUCBBGVFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-3-16(2)23-19(25)13-22-20(26)24(14-17-8-5-4-6-9-17)15-18-10-7-11-21-12-18/h4-12,16H,3,13-15H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide?
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide has a molecular weight of 370.52 g/mol, XLogP of 2.87, 8 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]-N-butan-2-ylacetamide is sourced from PubChem (CID 5128589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).