N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine

C14H7Cl2N5O4S — CID 59994249

IUPACN-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H7Cl2N5O4S/c15-11-2-1-8(5-12(11)16)17-14-19-18-13(26-14)7-3-9(20(22)23)6-10(4-7)21(24)25/h1-6H,(H,17,19)
InChIKeyWETCRNKMEXOTNS-UHFFFAOYSA-N
MW412.21 g/mol
LogP5.07
Rot. Bonds5

About N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine

N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 59994249) has the molecular formula C14H7Cl2N5O4S and a molecular weight of 412.21 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
PubChem CID59994249
Molecular FormulaC14H7Cl2N5O4S
Molecular Weight412.21 g/mol
Exact Mass410.96
IUPAC NameN-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H7Cl2N5O4S/c15-11-2-1-8(5-12(11)16)17-14-19-18-13(26-14)7-3-9(20(22)23)6-10(4-7)21(24)25/h1-6H,(H,17,19)
InChIKeyWETCRNKMEXOTNS-UHFFFAOYSA-N
XLogP5.07
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.21
LogP ≤ 55.07
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 91012923
2,4,6-trichloro-N-[5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;N-[4-[5-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 157134911
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4142059
2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
CID 134121605
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236
2-N,3-N-bis(3,4-dichlorophenyl)-6-nitroquinoxaline-2,3-diamine;2,3-dichloro-6-nitroquinoxaline
CID 159675732
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine (CID 59994249) is N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WETCRNKMEXOTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N5O4S/c15-11-2-1-8(5-12(11)16)17-14-19-18-13(26-14)7-3-9(20(22)23)6-10(4-7)21(24)25/h1-6H,(H,17,19).
What are the key properties of N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine?
N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 412.21 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 59994249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).