N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide

C18H18ClN3O4S — CID 4927105

IUPACN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-2-25-14-9-5-3-7-12(14)17(24)20-18(27)22-21-16(23)11-26-15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H,21,23)(H2,20,22,24,27)
InChIKeyQANPQCKSJAGGPR-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.45
Rot. Bonds6

About N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide

N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide (PubChem CID 4927105) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
PubChem CID4927105
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-2-25-14-9-5-3-7-12(14)17(24)20-18(27)22-21-16(23)11-26-15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H,21,23)(H2,20,22,24,27)
InChIKeyQANPQCKSJAGGPR-UHFFFAOYSA-N
XLogP2.45
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.45
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-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980812
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4927101
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123140
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
2-[2-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzamide
CID 9085660

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide (CID 4927105) is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl.
What is the InChIKey of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is QANPQCKSJAGGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-2-25-14-9-5-3-7-12(14)17(24)20-18(27)22-21-16(23)11-26-15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H,21,23)(H2,20,22,24,27).
What are the key properties of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide?
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 407.88 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 4927105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).