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

C17H16ClN3O4S — CID 4980812

IUPACN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-24-13-8-4-2-6-11(13)16(23)19-17(26)21-20-15(22)10-25-14-9-5-3-7-12(14)18/h2-9H,10H2,1H3,(H,20,22)(H2,19,21,23,26)
InChIKeyDNASJXMWKBQVJS-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.06
Rot. Bonds5

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

N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide (PubChem CID 4980812) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
PubChem CID4980812
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC NameN-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-24-13-8-4-2-6-11(13)16(23)19-17(26)21-20-15(22)10-25-14-9-5-3-7-12(14)18/h2-9H,10H2,1H3,(H,20,22)(H2,19,21,23,26)
InChIKeyDNASJXMWKBQVJS-UHFFFAOYSA-N
XLogP2.06
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.06
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-ethoxybenzamide
CID 4927105
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
N-[2-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 7601129
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506243
N-[(hexanoylamino)carbamothioyl]-2-methoxybenzamide
CID 4955656
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide (CID 4980812) is N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1Cl.
What is the InChIKey of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
The InChIKey is DNASJXMWKBQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-24-13-8-4-2-6-11(13)16(23)19-17(26)21-20-15(22)10-25-14-9-5-3-7-12(14)18/h2-9H,10H2,1H3,(H,20,22)(H2,19,21,23,26).
What are the key properties of N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide?
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide has a molecular weight of 393.85 g/mol, XLogP of 2.06, 5 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-methoxybenzamide is sourced from PubChem (CID 4980812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).