N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine

C12H7BrN4O2S2 — CID 10667644

IUPACN-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)s1
InChIInChI=1S/C12H7BrN4O2S2/c13-7-1-3-8(4-2-7)14-12-16-15-11(21-12)9-5-6-10(20-9)17(18)19/h1-6H,(H,14,16)
InChIKeyALPQITSLRGIDMM-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.68
Rot. Bonds4

About N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine

N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 10667644) has the molecular formula C12H7BrN4O2S2 and a molecular weight of 383.25 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID10667644
Molecular FormulaC12H7BrN4O2S2
Molecular Weight383.25 g/mol
Exact Mass381.92
IUPAC NameN-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)s1
InChIInChI=1S/C12H7BrN4O2S2/c13-7-1-3-8(4-2-7)14-12-16-15-11(21-12)9-5-6-10(20-9)17(18)19/h1-6H,(H,14,16)
InChIKeyALPQITSLRGIDMM-UHFFFAOYSA-N
XLogP4.68
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine
CID 10688355
N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114033578
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
S-ethyl 3-[5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-yl]propanethioate
CID 20846983
N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
CID 59994249
5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
2-(4-bromoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;(1R)-1-(4-nitrophenyl)ethanamine
CID 172724001
4-[(4-chloro-5-nitro-1,3-thiazol-2-yl)amino]phenol
CID 19982264
2-(5-anilino-1,3,4-thiadiazol-2-yl)-4-bromophenol
CID 143729312
1-[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]cyclopropane-1-carbaldehyde
CID 87217370
N-methyl-1-[5-(5-nitrothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 114033455
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine (CID 10667644) is N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)s1.
What is the InChIKey of N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ALPQITSLRGIDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O2S2/c13-7-1-3-8(4-2-7)14-12-16-15-11(21-12)9-5-6-10(20-9)17(18)19/h1-6H,(H,14,16).
What are the key properties of N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine?
N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 383.25 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-(5-nitrothiophen-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 10667644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).