N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide

C18H17N5O7S — CID 4506057

IUPACN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O7S/c1-10-4-3-5-11(2)16(10)30-9-15(24)20-21-18(31)19-17(25)12-6-13(22(26)27)8-14(7-12)23(28)29/h3-8H,9H2,1-2H3,(H,20,24)(H2,19,21,25,31)
InChIKeyLOZCFEDBMPFIRM-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.83
Rot. Bonds6

About N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide

N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 4506057) has the molecular formula C18H17N5O7S and a molecular weight of 447.43 g/mol. Its IUPAC name is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
PubChem CID4506057
Molecular FormulaC18H17N5O7S
Molecular Weight447.43 g/mol
Exact Mass447.08
IUPAC NameN-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O7S/c1-10-4-3-5-11(2)16(10)30-9-15(24)20-21-18(31)19-17(25)12-6-13(22(26)27)8-14(7-12)23(28)29/h3-8H,9H2,1-2H3,(H,20,24)(H2,19,21,25,31)
InChIKeyLOZCFEDBMPFIRM-UHFFFAOYSA-N
XLogP1.83
TPSA165.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4506058
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 5090258
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 3464004
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(methylamino)-5-nitrobenzohydrazide
CID 24531978
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-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide (CID 4506057) is N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide is Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is LOZCFEDBMPFIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O7S/c1-10-4-3-5-11(2)16(10)30-9-15(24)20-21-18(31)19-17(25)12-6-13(22(26)27)8-14(7-12)23(28)29/h3-8H,9H2,1-2H3,(H,20,24)(H2,19,21,25,31).
What are the key properties of N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide?
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 447.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4506057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).