N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide

C22H27N3O2S — CID 4954109

IUPACN-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H27N3O2S/c1-3-4-6-15-20(26)24-22(28)23-19-14-10-9-13-18(19)21(27)25(2)16-17-11-7-5-8-12-17/h5,7-14H,3-4,6,15-16H2,1-2H3,(H2,23,24,26,28)
InChIKeyOWCYPBGYCPWCHA-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.35
Rot. Bonds8

About N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide

N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide (PubChem CID 4954109) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
PubChem CID4954109
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H27N3O2S/c1-3-4-6-15-20(26)24-22(28)23-19-14-10-9-13-18(19)21(27)25(2)16-17-11-7-5-8-12-17/h5,7-14H,3-4,6,15-16H2,1-2H3,(H2,23,24,26,28)
InChIKeyOWCYPBGYCPWCHA-UHFFFAOYSA-N
XLogP4.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.35
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

N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
CID 4937547
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163913
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559
N-benzyl-N-methyl-2-[[4-(pentanoylamino)benzoyl]amino]benzamide
CID 17312196
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide?
The IUPAC name of N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide (CID 4954109) is N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide.
What is the SMILES notation for N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide?
The canonical SMILES for N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide is CCCCCC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide?
The InChIKey is OWCYPBGYCPWCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-4-6-15-20(26)24-22(28)23-19-14-10-9-13-18(19)21(27)25(2)16-17-11-7-5-8-12-17/h5,7-14H,3-4,6,15-16H2,1-2H3,(H2,23,24,26,28).
What are the key properties of N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide?
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide has a molecular weight of 397.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide is sourced from PubChem (CID 4954109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).