N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide

C16H13ClN4O5S — CID 5090258

IUPACN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O5S/c17-11-4-6-13(7-5-11)26-9-14(22)19-20-16(27)18-15(23)10-2-1-3-12(8-10)21(24)25/h1-8H,9H2,(H,19,22)(H2,18,20,23,27)
InChIKeyYJPWFBNHZUIVGX-UHFFFAOYSA-N
MW408.82 g/mol
LogP1.96
Rot. Bonds5

About N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide

N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide (PubChem CID 5090258) has the molecular formula C16H13ClN4O5S and a molecular weight of 408.82 g/mol. Its IUPAC name is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
PubChem CID5090258
Molecular FormulaC16H13ClN4O5S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC NameN-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O5S/c17-11-4-6-13(7-5-11)26-9-14(22)19-20-16(27)18-15(23)10-2-1-3-12(8-10)21(24)25/h1-8H,9H2,(H,19,22)(H2,18,20,23,27)
InChIKeyYJPWFBNHZUIVGX-UHFFFAOYSA-N
XLogP1.96
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
2-(4-chlorophenoxy)-N'-[1-(3-nitrophenyl)ethenyl]acetohydrazide
CID 4090907
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4940623
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
CID 4506057

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide (CID 5090258) is N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide is O=C(COc1ccc(Cl)cc1)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The InChIKey is YJPWFBNHZUIVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S/c17-11-4-6-13(7-5-11)26-9-14(22)19-20-16(27)18-15(23)10-2-1-3-12(8-10)21(24)25/h1-8H,9H2,(H,19,22)(H2,18,20,23,27).
What are the key properties of N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide has a molecular weight of 408.82 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 5090258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).