N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

C13H23N3S — CID 136747468

IUPACN-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCN1CCCC1C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H23N3S/c1-16-7-3-5-11(16)8-14-13-15-12-6-2-4-10(12)9-17-13/h10-12H,2-9H2,1H3,(H,14,15)
InChIKeySYFRKTSSPQSTIB-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.94
Rot. Bonds2

About N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136747468) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136747468
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCN1CCCC1C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H23N3S/c1-16-7-3-5-11(16)8-14-13-15-12-6-2-4-10(12)9-17-13/h10-12H,2-9H2,1H3,(H,14,15)
InChIKeySYFRKTSSPQSTIB-UHFFFAOYSA-N
XLogP1.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136713680
N-[(3-methylcyclopentyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747385
N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747063
N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746915
N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747399
N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747365
1-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 136747265
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747420
4,4-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3-thiazinan-2-imine
CID 136992166
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-1,3-thiazolidin-2-imine
CID 135934644
2-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-tert-butylacetamide
CID 136993539
3-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-methyl-N-propan-2-ylpropan-1-amine
CID 136747473

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136747468) is N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is CN1CCCC1C/N=C1/NC2CCCC2CS1.
What is the InChIKey of N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is SYFRKTSSPQSTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-16-7-3-5-11(16)8-14-13-15-12-6-2-4-10(12)9-17-13/h10-12H,2-9H2,1H3,(H,14,15).
What are the key properties of N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 253.41 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).