2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide

C20H23N3O2S — CID 17251758

IUPAC2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C20H23N3O2S/c1-13(2)12-18(24)23-20(26)22-16-10-8-15(9-11-16)21-19(25)17-7-5-4-6-14(17)3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyZVZGRYQEBALUAX-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.11
Rot. Bonds5

About 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide

2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide (PubChem CID 17251758) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
PubChem CID17251758
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C20H23N3O2S/c1-13(2)12-18(24)23-20(26)22-16-10-8-15(9-11-16)21-19(25)17-7-5-4-6-14(17)3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyZVZGRYQEBALUAX-UHFFFAOYSA-N
XLogP4.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.11
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-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251764
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251791
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
2-methyl-N-[4-(propan-2-ylamino)phenyl]benzamide
CID 112979818
methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 28638140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide (CID 17251758) is 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)CC(C)C)cc1.
What is the InChIKey of 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide?
The InChIKey is ZVZGRYQEBALUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(2)12-18(24)23-20(26)22-16-10-8-15(9-11-16)21-19(25)17-7-5-4-6-14(17)3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide?
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide has a molecular weight of 369.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 17251758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).