[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide

C13H9N5S — CID 115264535

IUPAC[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide
SMILESN#CNc1cc(Nc2csc3ccccc23)ncn1
InChIInChI=1S/C13H9N5S/c14-7-15-12-5-13(17-8-16-12)18-10-6-19-11-4-2-1-3-9(10)11/h1-6,8H,(H2,15,16,17,18)
InChIKeyYTDOWMZNKBPDLJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.33
Rot. Bonds3

About [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide

[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide (PubChem CID 115264535) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide
PubChem CID115264535
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide
SMILESN#CNc1cc(Nc2csc3ccccc23)ncn1
InChIInChI=1S/C13H9N5S/c14-7-15-12-5-13(17-8-16-12)18-10-6-19-11-4-2-1-3-9(10)11/h1-6,8H,(H2,15,16,17,18)
InChIKeyYTDOWMZNKBPDLJ-UHFFFAOYSA-N
XLogP3.33
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-yl)pyridin-2-amine
CID 19360249
N-triphenylen-2-yl-1-benzothiophen-3-amine
CID 171751374
N-(2-fluorophenyl)-1-benzothiophen-3-amine
CID 45270419
6-(1-benzothiophen-3-yl)-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 117089498
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
4-N,6-N-bis(2-methylphenyl)pyrimidine-4,6-diamine
CID 112864815
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,6-diamine
CID 112865738
2-(1-benzothiophen-3-ylamino)benzoic acid
CID 125468623
N-(bromomethyl)-1-benzothiophen-3-amine
CID 115261633
2-[[6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethanol
CID 50956839
2-N-(1-benzothiophen-3-yl)-3-fluorobenzene-1,2-diamine
CID 115125641
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808

Frequently Asked Questions

What is the IUPAC name of [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide?
The IUPAC name of [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide (CID 115264535) is [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide is N#CNc1cc(Nc2csc3ccccc23)ncn1.
What is the InChIKey of [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide?
The InChIKey is YTDOWMZNKBPDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c14-7-15-12-5-13(17-8-16-12)18-10-6-19-11-4-2-1-3-9(10)11/h1-6,8H,(H2,15,16,17,18).
What are the key properties of [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide?
[6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide has a molecular weight of 267.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-benzothiophen-3-ylamino)pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115264535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).