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

C12H16ClN3S2 — CID 106048779

IUPAC3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H16ClN3S2/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)
InChIKeyCBUBLLMIGWFXNQ-UHFFFAOYSA-N
MW301.87 g/mol
LogP4.21
Rot. Bonds4

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

3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 106048779) has the molecular formula C12H16ClN3S2 and a molecular weight of 301.87 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID106048779
Molecular FormulaC12H16ClN3S2
Molecular Weight301.87 g/mol
Exact Mass301.05
IUPAC Name3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H16ClN3S2/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)
InChIKeyCBUBLLMIGWFXNQ-UHFFFAOYSA-N
XLogP4.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.87
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 106049003
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 103736408
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-methylethane-1,2-diamine
CID 65276265
2-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3-thiazole-2,5-diamine
CID 106037262
N-[2-(5-chlorothiophen-2-yl)ethyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 103702670
methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 114140236
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 106049337
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 106042449
N-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]ethyl]ethanesulfonamide
CID 86801692
6-chloro-N-[2-(5-chlorothiophen-2-yl)ethyl]-4,5-dimethylpyridazin-3-amine
CID 106038485
3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106044682
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 106042451

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine (CID 106048779) is 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCCc2ccc(Cl)s2)n1.
What is the InChIKey of 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is CBUBLLMIGWFXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S2/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 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 301.87 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106048779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).