N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine

C12H19N3S — CID 104624883

IUPACN-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine
SMILESCc1nnc(C(C)NCC2CC=CCC2)s1
InChIInChI=1S/C12H19N3S/c1-9(12-15-14-10(2)16-12)13-8-11-6-4-3-5-7-11/h3-4,9,11,13H,5-8H2,1-2H3
InChIKeyRROSCUGYIIAMHQ-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.85
Rot. Bonds4

About N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine

N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine (PubChem CID 104624883) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine
PubChem CID104624883
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine
SMILESCc1nnc(C(C)NCC2CC=CCC2)s1
InChIInChI=1S/C12H19N3S/c1-9(12-15-14-10(2)16-12)13-8-11-6-4-3-5-7-11/h3-4,9,11,13H,5-8H2,1-2H3
InChIKeyRROSCUGYIIAMHQ-UHFFFAOYSA-N
XLogP2.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine (CID 104624883) is N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine is Cc1nnc(C(C)NCC2CC=CCC2)s1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine?
The InChIKey is RROSCUGYIIAMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9(12-15-14-10(2)16-12)13-8-11-6-4-3-5-7-11/h3-4,9,11,13H,5-8H2,1-2H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine?
N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine has a molecular weight of 237.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethanamine is sourced from PubChem (CID 104624883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).