4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine

C14H13BrN4S2 — CID 80873963

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C14H13BrN4S2/c1-2-7-16-13-17-8-9(15)12(19-13)21-14-18-10-5-3-4-6-11(10)20-14/h3-6,8H,2,7H2,1H3,(H,16,17,19)
InChIKeyLIFLYMYJKWZELM-UHFFFAOYSA-N
MW381.32 g/mol
LogP4.82
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine

4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine (PubChem CID 80873963) has the molecular formula C14H13BrN4S2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
PubChem CID80873963
Molecular FormulaC14H13BrN4S2
Molecular Weight381.32 g/mol
Exact Mass379.98
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(Br)c(Sc2nc3ccccc3s2)n1
InChIInChI=1S/C14H13BrN4S2/c1-2-7-16-13-17-8-9(15)12(19-13)21-14-18-10-5-3-4-6-11(10)20-14/h3-6,8H,2,7H2,1H3,(H,16,17,19)
InChIKeyLIFLYMYJKWZELM-UHFFFAOYSA-N
XLogP4.82
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-propyl-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 80889111
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614644
[4-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 80925852
5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 113432001
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822
5-bromo-N-ethyl-4-pyridin-2-ylsulfanylpyrimidin-2-amine
CID 80882339
4-(3-bromophenyl)sulfanyl-5-chloro-N-propylpyrimidin-2-amine
CID 80888876
5-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 115384396
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
CID 31259585
5-bromo-N-ethyl-4-(1H-indol-2-ylsulfanyl)pyrimidin-2-amine
CID 80890425

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine (CID 80873963) is 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine is CCCNc1ncc(Br)c(Sc2nc3ccccc3s2)n1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine?
The InChIKey is LIFLYMYJKWZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S2/c1-2-7-16-13-17-8-9(15)12(19-13)21-14-18-10-5-3-4-6-11(10)20-14/h3-6,8H,2,7H2,1H3,(H,16,17,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine?
4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine has a molecular weight of 381.32 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80873963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).