N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide

C18H18N4O5S — CID 17343985

IUPACN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H18N4O5S/c1-11-5-3-8-15(12(11)2)27-10-16(23)20-21-18(28)19-17(24)13-6-4-7-14(9-13)22(25)26/h3-9H,10H2,1-2H3,(H,20,23)(H2,19,21,24,28)
InChIKeyXHZLQACSJYQBTM-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.93
Rot. Bonds5

About N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide (PubChem CID 17343985) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
PubChem CID17343985
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
SMILESCc1cccc(OCC(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C18H18N4O5S/c1-11-5-3-8-15(12(11)2)27-10-16(23)20-21-18(28)19-17(24)13-6-4-7-14(9-13)22(25)26/h3-9H,10H2,1-2H3,(H,20,23)(H2,19,21,24,28)
InChIKeyXHZLQACSJYQBTM-UHFFFAOYSA-N
XLogP1.93
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.93
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-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
CID 4506057
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-(2,3-dimethylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 23010565
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide (CID 17343985) is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide is Cc1cccc(OCC(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
The InChIKey is XHZLQACSJYQBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-11-5-3-8-15(12(11)2)27-10-16(23)20-21-18(28)19-17(24)13-6-4-7-14(9-13)22(25)26/h3-9H,10H2,1-2H3,(H,20,23)(H2,19,21,24,28).
What are the key properties of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide?
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide has a molecular weight of 402.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17343985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).