N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

C10H7BrCl2N4OS — CID 107793429

IUPACN-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C10H7BrCl2N4OS/c1-14-10-17-16-9(19-10)8(18)15-5-3-2-4(11)6(12)7(5)13/h2-3H,1H3,(H,14,17)(H,15,18)
InChIKeyNPJGTFMXFRXXQJ-UHFFFAOYSA-N
MW382.07 g/mol
LogP3.90
Rot. Bonds3

About N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 107793429) has the molecular formula C10H7BrCl2N4OS and a molecular weight of 382.07 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID107793429
Molecular FormulaC10H7BrCl2N4OS
Molecular Weight382.07 g/mol
Exact Mass379.89
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2ccc(Br)c(Cl)c2Cl)s1
InChIInChI=1S/C10H7BrCl2N4OS/c1-14-10-17-16-9(19-10)8(18)15-5-3-2-4(11)6(12)7(5)13/h2-3H,1H3,(H,14,17)(H,15,18)
InChIKeyNPJGTFMXFRXXQJ-UHFFFAOYSA-N
XLogP3.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.07
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (CID 107793429) is N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)Nc2ccc(Br)c(Cl)c2Cl)s1.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is NPJGTFMXFRXXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrCl2N4OS/c1-14-10-17-16-9(19-10)8(18)15-5-3-2-4(11)6(12)7(5)13/h2-3H,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 382.07 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 107793429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).