N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide

C18H18N4O6S — CID 17074345

IUPACN-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCC(C)COc1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O6S/c1-11(2)10-28-16-6-4-3-5-15(16)19-18(29)20-17(23)12-7-13(21(24)25)9-14(8-12)22(26)27/h3-9,11H,10H2,1-2H3,(H2,19,20,23,29)
InChIKeyXTPQLKSUJZQAHN-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.66
Rot. Bonds7

About N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide

N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 17074345) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
PubChem CID17074345
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC NameN-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCC(C)COc1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O6S/c1-11(2)10-28-16-6-4-3-5-15(16)19-18(29)20-17(23)12-7-13(21(24)25)9-14(8-12)22(26)27/h3-9,11H,10H2,1-2H3,(H2,19,20,23,29)
InChIKeyXTPQLKSUJZQAHN-UHFFFAOYSA-N
XLogP3.66
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17074348
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17113367
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4946165
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide (CID 17074345) is N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide is CC(C)COc1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is XTPQLKSUJZQAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c1-11(2)10-28-16-6-4-3-5-15(16)19-18(29)20-17(23)12-7-13(21(24)25)9-14(8-12)22(26)27/h3-9,11H,10H2,1-2H3,(H2,19,20,23,29).
What are the key properties of N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide?
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 418.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 17074345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).