N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide

C15H10Cl2N4O5S — CID 46762701

IUPACN-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)NCc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N4O5S/c16-10-2-1-8(13(17)5-10)7-18-15(27)19-14(22)9-3-11(20(23)24)6-12(4-9)21(25)26/h1-6H,7H2,(H2,18,19,22,27)
InChIKeyRQTGPJSPWYRBLV-UHFFFAOYSA-N
MW429.24 g/mol
LogP3.61
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide

N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide (PubChem CID 46762701) has the molecular formula C15H10Cl2N4O5S and a molecular weight of 429.24 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide
PubChem CID46762701
Molecular FormulaC15H10Cl2N4O5S
Molecular Weight429.24 g/mol
Exact Mass427.97
IUPAC NameN-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide
SMILESO=C(NC(=S)NCc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N4O5S/c16-10-2-1-8(13(17)5-10)7-18-15(27)19-14(22)9-3-11(20(23)24)6-12(4-9)21(25)26/h1-6H,7H2,(H2,18,19,22,27)
InChIKeyRQTGPJSPWYRBLV-UHFFFAOYSA-N
XLogP3.61
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 53.61
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-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
3-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-4-methylbenzamide
CID 46762717
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290462
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2,2-diphenylacetamide
CID 46762705
5-bromo-N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 46762788
N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
CID 2725843
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
(3,5-dinitrobenzoyl)carbamodithioic acid
CID 51059464

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide (CID 46762701) is N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide is O=C(NC(=S)NCc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is RQTGPJSPWYRBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O5S/c16-10-2-1-8(13(17)5-10)7-18-15(27)19-14(22)9-3-11(20(23)24)6-12(4-9)21(25)26/h1-6H,7H2,(H2,18,19,22,27).
What are the key properties of N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide?
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 429.24 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methylcarbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 46762701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).