N-(dibenzylcarbamothioyl)-3-methylbutanamide

C20H24N2OS — CID 2295872

IUPACN-(dibenzylcarbamothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2OS/c1-16(2)13-19(23)21-20(24)22(14-17-9-5-3-6-10-17)15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,21,23,24)
InChIKeyHKFMACJXWOCHAM-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.14
Rot. Bonds6

About N-(dibenzylcarbamothioyl)-3-methylbutanamide

N-(dibenzylcarbamothioyl)-3-methylbutanamide (PubChem CID 2295872) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is N-(dibenzylcarbamothioyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(dibenzylcarbamothioyl)-3-methylbutanamide
PubChem CID2295872
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC NameN-(dibenzylcarbamothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2OS/c1-16(2)13-19(23)21-20(24)22(14-17-9-5-3-6-10-17)15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,21,23,24)
InChIKeyHKFMACJXWOCHAM-UHFFFAOYSA-N
XLogP4.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(dibenzylcarbamothioyl)-3-methylbutanamide?
The IUPAC name of N-(dibenzylcarbamothioyl)-3-methylbutanamide (CID 2295872) is N-(dibenzylcarbamothioyl)-3-methylbutanamide.
What is the SMILES notation for N-(dibenzylcarbamothioyl)-3-methylbutanamide?
The canonical SMILES for N-(dibenzylcarbamothioyl)-3-methylbutanamide is CC(C)CC(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-(dibenzylcarbamothioyl)-3-methylbutanamide?
The InChIKey is HKFMACJXWOCHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-16(2)13-19(23)21-20(24)22(14-17-9-5-3-6-10-17)15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,21,23,24).
What are the key properties of N-(dibenzylcarbamothioyl)-3-methylbutanamide?
N-(dibenzylcarbamothioyl)-3-methylbutanamide has a molecular weight of 340.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dibenzylcarbamothioyl)-3-methylbutanamide is sourced from PubChem (CID 2295872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).