6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde

C12H15N5OS2 — CID 126756629

IUPAC6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
SMILESCNSNC1CC2=C(C=O)CN=C(c3nccs3)N2C1
InChIInChI=1S/C12H15N5OS2/c1-13-20-16-9-4-10-8(7-18)5-15-11(17(10)6-9)12-14-2-3-19-12/h2-3,7,9,13,16H,4-6H2,1H3
InChIKeyIVFFHYPREWYUAK-UHFFFAOYSA-N
MW309.42 g/mol
LogP0.80
Rot. Bonds5

About 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde

6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde (PubChem CID 126756629) has the molecular formula C12H15N5OS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
PubChem CID126756629
Molecular FormulaC12H15N5OS2
Molecular Weight309.42 g/mol
Exact Mass309.07
IUPAC Name6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
SMILESCNSNC1CC2=C(C=O)CN=C(c3nccs3)N2C1
InChIInChI=1S/C12H15N5OS2/c1-13-20-16-9-4-10-8(7-18)5-15-11(17(10)6-9)12-14-2-3-19-12/h2-3,7,9,13,16H,4-6H2,1H3
InChIKeyIVFFHYPREWYUAK-UHFFFAOYSA-N
XLogP0.80
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde (CID 126756629) is 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde is CNSNC1CC2=C(C=O)CN=C(c3nccs3)N2C1.
What is the InChIKey of 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The InChIKey is IVFFHYPREWYUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS2/c1-13-20-16-9-4-10-8(7-18)5-15-11(17(10)6-9)12-14-2-3-19-12/h2-3,7,9,13,16H,4-6H2,1H3.
What are the key properties of 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde has a molecular weight of 309.42 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 126756629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).