N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide

C14H8Cl2N4O5S — CID 3337452

IUPACN-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N4O5S/c15-11-2-1-8(5-12(11)16)17-14(26)18-13(21)7-3-9(19(22)23)6-10(4-7)20(24)25/h1-6H,(H2,17,18,21,26)
InChIKeyXAAOMDKAYBKVAU-UHFFFAOYSA-N
MW415.21 g/mol
LogP3.94
Rot. Bonds4

About N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide

N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 3337452) has the molecular formula C14H8Cl2N4O5S and a molecular weight of 415.21 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
PubChem CID3337452
Molecular FormulaC14H8Cl2N4O5S
Molecular Weight415.21 g/mol
Exact Mass413.96
IUPAC NameN-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N4O5S/c15-11-2-1-8(5-12(11)16)17-14(26)18-13(21)7-3-9(19(22)23)6-10(4-7)20(24)25/h1-6H,(H2,17,18,21,26)
InChIKeyXAAOMDKAYBKVAU-UHFFFAOYSA-N
XLogP3.94
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 53.94
H-Bond Donors ≤ 52
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-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
CID 90654786
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide (CID 3337452) is N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide is O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is XAAOMDKAYBKVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O5S/c15-11-2-1-8(5-12(11)16)17-14(26)18-13(21)7-3-9(19(22)23)6-10(4-7)20(24)25/h1-6H,(H2,17,18,21,26).
What are the key properties of N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide?
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 415.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 3337452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).