N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C20H24N2O2S — CID 4937286

IUPACN-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O2S/c1-15(2)14-24-18-11-9-17(10-12-18)19(23)21-20(25)22(3)13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,21,23,25)
InChIKeyWCKAORBXKBWADA-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.87
Rot. Bonds6

About N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 4937286) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID4937286
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N2O2S/c1-15(2)14-24-18-11-9-17(10-12-18)19(23)21-20(25)22(3)13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,21,23,25)
InChIKeyWCKAORBXKBWADA-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134568
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17176616

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 4937286) is N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is WCKAORBXKBWADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-15(2)14-24-18-11-9-17(10-12-18)19(23)21-20(25)22(3)13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H,21,23,25).
What are the key properties of N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 356.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4937286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).