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

C19H20ClN3O4S — CID 17179466

IUPAC3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-26-14-7-9-15(10-8-14)27-12-18(25)22-23-19(28)21-17(24)11-6-13-4-2-3-5-16(13)20/h2-5,7-10H,6,11-12H2,1H3,(H,22,25)(H2,21,23,24,28)
InChIKeySMHMXZJXUNLXFB-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.38
Rot. Bonds7

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

3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide (PubChem CID 17179466) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide
PubChem CID17179466
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-26-14-7-9-15(10-8-14)27-12-18(25)22-23-19(28)21-17(24)11-6-13-4-2-3-5-16(13)20/h2-5,7-10H,6,11-12H2,1H3,(H,22,25)(H2,21,23,24,28)
InChIKeySMHMXZJXUNLXFB-UHFFFAOYSA-N
XLogP2.38
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 17179500
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179503
N'-[2-(4-bromophenoxy)acetyl]-3-(2-chlorophenyl)propanehydrazide
CID 17179158
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
N'-[2-(4-butan-2-ylphenoxy)acetyl]-3-(2-chlorophenyl)propanehydrazide
CID 17179188
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
CID 17179432
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
3-(2-chlorophenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]propanamide
CID 134023443
2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3374060

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide (CID 17179466) is 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide is COc1ccc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide?
The InChIKey is SMHMXZJXUNLXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-26-14-7-9-15(10-8-14)27-12-18(25)22-23-19(28)21-17(24)11-6-13-4-2-3-5-16(13)20/h2-5,7-10H,6,11-12H2,1H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide?
3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide has a molecular weight of 421.91 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]propanamide is sourced from PubChem (CID 17179466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).