N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H19N5S — CID 135689454

IUPACN-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccn1
InChIInChI=1S/C17H19N5S/c1-11-9-14(12(2)22(11)16-5-3-4-8-18-16)15-10-23-17(21-20-15)19-13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,19,21)
InChIKeyZMCLSVUMHUKBSC-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.05
Rot. Bonds3

About N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135689454) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135689454
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC NameN-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccn1
InChIInChI=1S/C17H19N5S/c1-11-9-14(12(2)22(11)16-5-3-4-8-18-16)15-10-23-17(21-20-15)19-13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,19,21)
InChIKeyZMCLSVUMHUKBSC-UHFFFAOYSA-N
XLogP3.05
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 1435169
N-cyclopropyl-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-6H-1,3,4-thiadiazin-2-amine
CID 135464761
4-methyl-N-[(E)-1-pyridin-3-ylethylideneamino]-1,3-thiazol-2-amine
CID 73349093
2-(5-(Cinnamylthio)-4-ethyl-4H-1,2,4-triazol-3-YL)pyridine
CID 1741741
N-[1-(6-methyl-3-pyridinyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 2800206
5-[(Methylthio)methyl]-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyridine
CID 70724623
5-(4-fluorophenyl)-N-pyridin-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136803517
N-ethyl-4-(4-fluorophenyl)-1-methyl-5-(methylsulfanylmethyl)-3-pyridin-4-ylpyrrol-2-amine
CID 142878922
5-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-4,5-dihydro-1,3-thiazol-2-amine;ethane
CID 143508987
(1E)-1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-methylidene-1,3-thiazol-5-ylidene]propan-2-imine
CID 153372234
2-[2-[(4-Fluorophenyl)methylsulfanyl]-5-methylpyrrol-1-yl]pyridine
CID 171481631
(2E)-2-[(5Z,10Z)-4-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-8-methylidene-1-thia-3-azacycloundeca-3,5,10-trien-11-yl]penta-2,4-dien-1-imine
CID 174008887

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135689454) is N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccn1.
What is the InChIKey of N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ZMCLSVUMHUKBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-11-9-14(12(2)22(11)16-5-3-4-8-18-16)15-10-23-17(21-20-15)19-13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,19,21).
What are the key properties of N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 325.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135689454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).