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

C21H25N3O3S — CID 4937584

IUPACN,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)13-27-16-11-9-15(10-12-16)19(25)23-21(28)22-18-8-6-5-7-17(18)20(26)24(3)4/h5-12,14H,13H2,1-4H3,(H2,22,23,25,28)
InChIKeyCIWCXLIAUGGUIF-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.55
Rot. Bonds6

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

N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 4937584) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID4937584
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)13-27-16-11-9-15(10-12-16)19(25)23-21(28)22-18-8-6-5-7-17(18)20(26)24(3)4/h5-12,14H,13H2,1-4H3,(H2,22,23,25,28)
InChIKeyCIWCXLIAUGGUIF-UHFFFAOYSA-N
XLogP3.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
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-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586
N-[(2,3-dichlorophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937480
4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3413921
4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136
2-[[4-(2-methylpropoxy)benzoyl]amino]benzamide
CID 2995862
N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4949252

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide (CID 4937584) is N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is CIWCXLIAUGGUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)13-27-16-11-9-15(10-12-16)19(25)23-21(28)22-18-8-6-5-7-17(18)20(26)24(3)4/h5-12,14H,13H2,1-4H3,(H2,22,23,25,28).
What are the key properties of N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide?
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4937584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).