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

C18H18ClN3O3S — CID 4937121

IUPAC2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClN3O3S/c1-12-3-2-4-15(9-12)25-11-17(24)21-22-18(26)20-16(23)10-13-5-7-14(19)8-6-13/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyQIEVCYUQFAHJAE-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.29
Rot. Bonds5

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

2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 4937121) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID4937121
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClN3O3S/c1-12-3-2-4-15(9-12)25-11-17(24)21-22-18(26)20-16(23)10-13-5-7-14(19)8-6-13/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,26)
InChIKeyQIEVCYUQFAHJAE-UHFFFAOYSA-N
XLogP2.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.29
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
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
5-(4-chlorophenyl)-N'-[2-(3-methylphenoxy)acetyl]furan-2-carbohydrazide
CID 24502806
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4937205
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3267377
N'-[2-(2,5-dichlorophenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 19167991
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
2-(4-chlorophenyl)-N-[(3-ethoxyphenyl)carbamothioyl]acetamide
CID 17098382
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide (CID 4937121) is 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is QIEVCYUQFAHJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-12-3-2-4-15(9-12)25-11-17(24)21-22-18(26)20-16(23)10-13-5-7-14(19)8-6-13/h2-9H,10-11H2,1H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 391.88 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4937121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).