(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate

C16H17N5OS2 — CID 46861504

IUPAC(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate
SMILESCCOc1ccc2nc(S/C(N)=N/c3nc(C)cc(C)n3)sc2c1
InChIInChI=1S/C16H17N5OS2/c1-4-22-11-5-6-12-13(8-11)23-16(20-12)24-14(17)21-15-18-9(2)7-10(3)19-15/h5-8H,4H2,1-3H3,(H2,17,18,19,21)
InChIKeyPFBJFMJOJNTABW-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.84
Rot. Bonds4

About (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate

(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate (PubChem CID 46861504) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate.

Molecular Properties

Compound Name(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate
PubChem CID46861504
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate
SMILESCCOc1ccc2nc(S/C(N)=N/c3nc(C)cc(C)n3)sc2c1
InChIInChI=1S/C16H17N5OS2/c1-4-22-11-5-6-12-13(8-11)23-16(20-12)24-14(17)21-15-18-9(2)7-10(3)19-15/h5-8H,4H2,1-3H3,(H2,17,18,19,21)
InChIKeyPFBJFMJOJNTABW-UHFFFAOYSA-N
XLogP3.84
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]benzonitrile
CID 54540083
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
2-amino-1-(6-ethoxy-1,3-benzothiazol-2-yl)ethanol
CID 79518172
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
6-ethoxy-2-methylsulfinyl-1,3-benzothiazole
CID 119089586
2-amino-2-(6-ethoxy-1,3-benzothiazol-2-yl)ethanol
CID 79518392
6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4519952
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate?
The IUPAC name of (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate (CID 46861504) is (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate.
What is the SMILES notation for (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate?
The canonical SMILES for (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate is CCOc1ccc2nc(S/C(N)=N/c3nc(C)cc(C)n3)sc2c1.
What is the InChIKey of (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate?
The InChIKey is PFBJFMJOJNTABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-4-22-11-5-6-12-13(8-11)23-16(20-12)24-14(17)21-15-18-9(2)7-10(3)19-15/h5-8H,4H2,1-3H3,(H2,17,18,19,21).
What are the key properties of (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate?
(6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate has a molecular weight of 359.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-1,3-benzothiazol-2-yl) N'-(4,6-dimethylpyrimidin-2-yl)carbamimidothioate is sourced from PubChem (CID 46861504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).