N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

C12H16BrN3S2 — CID 106049003

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCc2ccc(Br)s2)n1
InChIInChI=1S/C12H16BrN3S2/c1-12(2,3)10-15-11(18-16-10)14-7-6-8-4-5-9(13)17-8/h4-5H,6-7H2,1-3H3,(H,14,15,16)
InChIKeyNROFLOXMVNQMQF-UHFFFAOYSA-N
MW346.32 g/mol
LogP4.31
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (PubChem CID 106049003) has the molecular formula C12H16BrN3S2 and a molecular weight of 346.32 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
PubChem CID106049003
Molecular FormulaC12H16BrN3S2
Molecular Weight346.32 g/mol
Exact Mass345.00
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCc2ccc(Br)s2)n1
InChIInChI=1S/C12H16BrN3S2/c1-12(2,3)10-15-11(18-16-10)14-7-6-8-4-5-9(13)17-8/h4-5H,6-7H2,1-3H3,(H,14,15,16)
InChIKeyNROFLOXMVNQMQF-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 106048779
N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 103736381
4-N-[2-(5-bromothiophen-2-yl)ethyl]-2-tert-butyl-6-N-methylpyrimidine-4,6-diamine
CID 106043263
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-methylethane-1,2-diamine
CID 65276265
2-(5-bromothiophen-2-yl)-N-iodoethanamine
CID 134427981
5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 106037873
N-[2-(5-bromothiophen-2-yl)ethyl]-6-methoxypyridin-2-amine
CID 114140674
6-(5-bromothiophen-2-yl)-N-tert-butylhexan-1-amine
CID 65306697
N-[2-(5-bromothiophen-2-yl)ethyl]-2-fluoropyridin-4-amine
CID 106038698
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 103736408
N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095288
5-bromo-4-N-[2-(5-bromothiophen-2-yl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 106043160

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine (CID 106049003) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCCc2ccc(Br)s2)n1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
The InChIKey is NROFLOXMVNQMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S2/c1-12(2,3)10-15-11(18-16-10)14-7-6-8-4-5-9(13)17-8/h4-5H,6-7H2,1-3H3,(H,14,15,16).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine has a molecular weight of 346.32 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106049003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).