N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C14H14N4S — CID 135505898

IUPACN-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1ccc2c(C3=NN/C(=N/C4CC4)SC3)c[nH]c2c1
InChIInChI=1S/C14H14N4S/c1-2-4-12-10(3-1)11(7-15-12)13-8-19-14(18-17-13)16-9-5-6-9/h1-4,7,9,15H,5-6,8H2,(H,16,18)
InChIKeyNCXZQRZRYZFANR-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.73
Rot. Bonds2

About N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135505898) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135505898
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC NameN-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1ccc2c(C3=NN/C(=N/C4CC4)SC3)c[nH]c2c1
InChIInChI=1S/C14H14N4S/c1-2-4-12-10(3-1)11(7-15-12)13-8-19-14(18-17-13)16-9-5-6-9/h1-4,7,9,15H,5-6,8H2,(H,16,18)
InChIKeyNCXZQRZRYZFANR-UHFFFAOYSA-N
XLogP2.73
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135505898) is N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is c1ccc2c(C3=NN/C(=N/C4CC4)SC3)c[nH]c2c1.
What is the InChIKey of N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is NCXZQRZRYZFANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-2-4-12-10(3-1)11(7-15-12)13-8-19-14(18-17-13)16-9-5-6-9/h1-4,7,9,15H,5-6,8H2,(H,16,18).
What are the key properties of N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 270.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135505898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).