N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

C20H23N3O3S — CID 17354128

IUPACN-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)12-26-15-10-8-14(9-11-15)18(24)23-20(27)22-17-7-5-4-6-16(17)19(25)21-3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,27)
InChIKeyFHMCUBRGKBUIJO-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.21
Rot. Bonds6

About N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide

N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17354128) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17354128
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)12-26-15-10-8-14(9-11-15)18(24)23-20(27)22-17-7-5-4-6-16(17)19(25)21-3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,27)
InChIKeyFHMCUBRGKBUIJO-UHFFFAOYSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
N-[(2,3-dichlorophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937480
4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
2-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2995862
N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4949252
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (CID 17354128) is N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is CNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is FHMCUBRGKBUIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(2)12-26-15-10-8-14(9-11-15)18(24)23-20(27)22-17-7-5-4-6-16(17)19(25)21-3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,27).
What are the key properties of N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17354128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).