N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine

C11H11BrN4O2S — CID 103933995

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2cc(Br)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11BrN4O2S/c1-2-10-14-15-11(19-10)13-6-7-5-8(12)3-4-9(7)16(17)18/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyQMVNJMSTXAWFTP-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.38
Rot. Bonds5

About N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine

N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 103933995) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID103933995
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2cc(Br)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11BrN4O2S/c1-2-10-14-15-11(19-10)13-6-7-5-8(12)3-4-9(7)16(17)18/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyQMVNJMSTXAWFTP-UHFFFAOYSA-N
XLogP3.38
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103859129
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103865673
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
CID 107630349
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine
CID 103934442
5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242
N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 113352179
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
N-[(4,5-dibromothiophen-2-yl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107648126

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine (CID 103933995) is N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NCc2cc(Br)ccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QMVNJMSTXAWFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c1-2-10-14-15-11(19-10)13-6-7-5-8(12)3-4-9(7)16(17)18/h3-5H,2,6H2,1H3,(H,13,15).
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine?
N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 343.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103933995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).