N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine

C12H13N5S3 — CID 24561502

IUPACN-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ncnc3ccsc23)s1
InChIInChI=1S/C12H13N5S3/c1-12(2,3)15-10-16-17-11(20-10)19-9-8-7(4-5-18-8)13-6-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyBBHBOKKQIIUQMW-UHFFFAOYSA-N
MW323.47 g/mol
LogP3.90
Rot. Bonds3

About N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine

N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 24561502) has the molecular formula C12H13N5S3 and a molecular weight of 323.47 g/mol. Its IUPAC name is N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID24561502
Molecular FormulaC12H13N5S3
Molecular Weight323.47 g/mol
Exact Mass323.03
IUPAC NameN-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ncnc3ccsc23)s1
InChIInChI=1S/C12H13N5S3/c1-12(2,3)15-10-16-17-11(20-10)19-9-8-7(4-5-18-8)13-6-14-9/h4-6H,1-3H3,(H,15,16)
InChIKeyBBHBOKKQIIUQMW-UHFFFAOYSA-N
XLogP3.90
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine (CID 24561502) is N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine is CC(C)(C)Nc1nnc(Sc2ncnc3ccsc23)s1.
What is the InChIKey of N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BBHBOKKQIIUQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S3/c1-12(2,3)15-10-16-17-11(20-10)19-9-8-7(4-5-18-8)13-6-14-9/h4-6H,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine?
N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 323.47 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24561502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).