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

C19H20ClN3O3S — CID 17179500

IUPAC3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C19H20ClN3O3S/c1-13-5-4-7-15(11-13)26-12-18(25)22-23-19(27)21-17(24)10-9-14-6-2-3-8-16(14)20/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyABRLHCGPZAHKJC-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.68
Rot. Bonds6

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

3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide (PubChem CID 17179500) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
PubChem CID17179500
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C19H20ClN3O3S/c1-13-5-4-7-15(11-13)26-12-18(25)22-23-19(27)21-17(24)10-9-14-6-2-3-8-16(14)20/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyABRLHCGPZAHKJC-UHFFFAOYSA-N
XLogP2.68
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.68
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'}

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Related Compounds

N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179467
3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179466
2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937121
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179503
3-(2-methoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
CID 26901623
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
3-(2-ethoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]propanehydrazide
CID 51195376
3-phenylpropyl 5-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923544
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide (CID 17179500) is 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide?
The InChIKey is ABRLHCGPZAHKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-13-5-4-7-15(11-13)26-12-18(25)22-23-19(27)21-17(24)10-9-14-6-2-3-8-16(14)20/h2-8,11H,9-10,12H2,1H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide?
3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide has a molecular weight of 405.91 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide is sourced from PubChem (CID 17179500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).