N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide

C19H19Cl2N3O3S — CID 17179503

IUPACN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)CCc1ccccc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-12-10-14(20)7-8-16(12)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-15(13)21/h2-5,7-8,10H,6,9,11H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyVCUQYUQHWOFUSX-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.34
Rot. Bonds6

About N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide (PubChem CID 17179503) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
PubChem CID17179503
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)CCc1ccccc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-12-10-14(20)7-8-16(12)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-15(13)21/h2-5,7-8,10H,6,9,11H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyVCUQYUQHWOFUSX-UHFFFAOYSA-N
XLogP3.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide 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-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179467
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179500
3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179466
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
2-(4-chloro-2-methylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 2545386

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
The IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide (CID 17179503) is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide.
What is the SMILES notation for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
The canonical SMILES for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide is Cc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)CCc1ccccc1Cl.
What is the InChIKey of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
The InChIKey is VCUQYUQHWOFUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-12-10-14(20)7-8-16(12)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-15(13)21/h2-5,7-8,10H,6,9,11H2,1H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide has a molecular weight of 440.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide is sourced from PubChem (CID 17179503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).