N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide

C17H17N3O2S — CID 961064

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C17H17N3O2S/c1-11-5-3-4-6-15(11)16(22)19-13-7-9-14(10-8-13)20-17(23)18-12(2)21/h3-10H,1-2H3,(H,19,22)(H2,18,20,21,23)
InChIKeyHBQQYGIVNBTFSO-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.08
Rot. Bonds3

About N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide

N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide (PubChem CID 961064) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
PubChem CID961064
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C17H17N3O2S/c1-11-5-3-4-6-15(11)16(22)19-13-7-9-14(10-8-13)20-17(23)18-12(2)21/h3-10H,1-2H3,(H,19,22)(H2,18,20,21,23)
InChIKeyHBQQYGIVNBTFSO-UHFFFAOYSA-N
XLogP3.08
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251764
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251791
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-(4-carbamothioylphenyl)-2-methylbenzamide
CID 24709642
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
N-[4-(acetylcarbamothioylamino)phenyl]-2-chloropyridine-3-carboxamide
CID 930095
2-methyl-N-(4-sulfanylphenyl)benzamide
CID 143459352

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide (CID 961064) is N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide?
The InChIKey is HBQQYGIVNBTFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11-5-3-4-6-15(11)16(22)19-13-7-9-14(10-8-13)20-17(23)18-12(2)21/h3-10H,1-2H3,(H,19,22)(H2,18,20,21,23).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide?
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide has a molecular weight of 327.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide is sourced from PubChem (CID 961064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).