N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

C15H23ClN4OS — CID 135519870

IUPACN-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCOCCn1c(C)cc(C2=NN/C(=N/C3CC3)SC2)c1C.Cl
InChIInChI=1S/C15H22N4OS.ClH/c1-10-8-13(11(2)19(10)6-7-20-3)14-9-21-15(18-17-14)16-12-4-5-12;/h8,12H,4-7,9H2,1-3H3,(H,16,18);1H
InChIKeyFRGOEPOOUDNDQW-UHFFFAOYSA-N
MW342.90 g/mol
LogP2.73
Rot. Bonds5

About N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (PubChem CID 135519870) has the molecular formula C15H23ClN4OS and a molecular weight of 342.90 g/mol. Its IUPAC name is N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.

Molecular Properties

Compound NameN-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
PubChem CID135519870
Molecular FormulaC15H23ClN4OS
Molecular Weight342.90 g/mol
Exact Mass342.13
IUPAC NameN-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCOCCn1c(C)cc(C2=NN/C(=N/C3CC3)SC2)c1C.Cl
InChIInChI=1S/C15H22N4OS.ClH/c1-10-8-13(11(2)19(10)6-7-20-3)14-9-21-15(18-17-14)16-12-4-5-12;/h8,12H,4-7,9H2,1-3H3,(H,16,18);1H
InChIKeyFRGOEPOOUDNDQW-UHFFFAOYSA-N
XLogP2.73
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.90
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The IUPAC name of N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (CID 135519870) is N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.
What is the SMILES notation for N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The canonical SMILES for N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is COCCn1c(C)cc(C2=NN/C(=N/C3CC3)SC2)c1C.Cl.
What is the InChIKey of N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The InChIKey is FRGOEPOOUDNDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.ClH/c1-10-8-13(11(2)19(10)6-7-20-3)14-9-21-15(18-17-14)16-12-4-5-12;/h8,12H,4-7,9H2,1-3H3,(H,16,18);1H.
What are the key properties of N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride has a molecular weight of 342.90 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is sourced from PubChem (CID 135519870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).