2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole

C8H14N4S — CID 65209413

IUPAC2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCCNCC2)s1
InChIInChI=1S/C8H14N4S/c1-7-10-11-8(13-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3
InChIKeyRBVFYHVMGVPBHL-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.65
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole

2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole (PubChem CID 65209413) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole
PubChem CID65209413
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2CCCNCC2)s1
InChIInChI=1S/C8H14N4S/c1-7-10-11-8(13-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3
InChIKeyRBVFYHVMGVPBHL-UHFFFAOYSA-N
XLogP0.65
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole (CID 65209413) is 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2CCCNCC2)s1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is RBVFYHVMGVPBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-7-10-11-8(13-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole?
2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 198.29 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 65209413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).