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

C19H19Cl2N3O3S — CID 17179467

IUPACN-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)ccc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-12-10-14(7-8-15(12)20)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-16(13)21/h2-5,7-8,10H,6,9,11H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyMAIUBENERMFBRY-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.34
Rot. Bonds6

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

N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide (PubChem CID 17179467) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
PubChem CID17179467
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC NameN-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)ccc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-12-10-14(7-8-15(12)20)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-16(13)21/h2-5,7-8,10H,6,9,11H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyMAIUBENERMFBRY-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'}

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Related Compounds

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]-3-(2-chlorophenyl)propanamide
CID 17179503
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6134648
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356149
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
CID 17371289
N'-[2-(4-bromophenoxy)acetyl]-3-(2-chlorophenyl)propanehydrazide
CID 17179158
methyl 2-[4-[3-(2-chlorophenyl)propanoylamino]-3-methylphenoxy]acetate
CID 55916365
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
The IUPAC name of N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide (CID 17179467) is N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide.
What is the SMILES notation for N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
The canonical SMILES for N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)CCc2ccccc2Cl)ccc1Cl.
What is the InChIKey of N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
The InChIKey is MAIUBENERMFBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-12-10-14(7-8-15(12)20)27-11-18(26)23-24-19(28)22-17(25)9-6-13-4-2-3-5-16(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-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide?
N-[[[2-(4-chloro-3-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-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide is sourced from PubChem (CID 17179467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).