N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide

C13H16N4O2S2 — CID 163627003

IUPACN-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccccc1N(C)C(=S)NC(C)=O
InChIInChI=1S/C13H16N4O2S2/c1-8(18)14-12(20)16-10-6-4-5-7-11(10)17(3)13(21)15-9(2)19/h4-7H,1-3H3,(H,15,19,21)(H2,14,16,18,20)
InChIKeyHSWHYHPDXXSCOQ-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.38
Rot. Bonds2

About N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide

N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide (PubChem CID 163627003) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide
PubChem CID163627003
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC NameN-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccccc1N(C)C(=S)NC(C)=O
InChIInChI=1S/C13H16N4O2S2/c1-8(18)14-12(20)16-10-6-4-5-7-11(10)17(3)13(21)15-9(2)19/h4-7H,1-3H3,(H,15,19,21)(H2,14,16,18,20)
InChIKeyHSWHYHPDXXSCOQ-UHFFFAOYSA-N
XLogP1.38
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 13109787
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
1-[2-(carbamothioylamino)phenyl]-1-methylthiourea
CID 141368736
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
N-[2-[formyl(methyl)amino]phenyl]acetamide
CID 130011413
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
N-[2-(dimethylamino)phenyl]-2-methoxypropanamide
CID 47305682
methyl 2-[2-(dimethylamino)anilino]-2-oxoacetate
CID 106760603
N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4943816
S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 6452783
2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733

Frequently Asked Questions

What is the IUPAC name of N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide (CID 163627003) is N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccccc1N(C)C(=S)NC(C)=O.
What is the InChIKey of N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide?
The InChIKey is HSWHYHPDXXSCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-8(18)14-12(20)16-10-6-4-5-7-11(10)17(3)13(21)15-9(2)19/h4-7H,1-3H3,(H,15,19,21)(H2,14,16,18,20).
What are the key properties of N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide?
N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide has a molecular weight of 324.43 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 163627003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).