N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C12H21N3OS2 — CID 172899903

IUPACN-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCOC1(CNc2nc(C(C)C)ns2)CCSCC1
InChIInChI=1S/C12H21N3OS2/c1-9(2)10-14-11(18-15-10)13-8-12(16-3)4-6-17-7-5-12/h9H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyTUWMHIBKZZRLNJ-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.99
Rot. Bonds5

About N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 172899903) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID172899903
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC NameN-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCOC1(CNc2nc(C(C)C)ns2)CCSCC1
InChIInChI=1S/C12H21N3OS2/c1-9(2)10-14-11(18-15-10)13-8-12(16-3)4-6-17-7-5-12/h9H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyTUWMHIBKZZRLNJ-UHFFFAOYSA-N
XLogP2.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 172899903) is N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is COC1(CNc2nc(C(C)C)ns2)CCSCC1.
What is the InChIKey of N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is TUWMHIBKZZRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-9(2)10-14-11(18-15-10)13-8-12(16-3)4-6-17-7-5-12/h9H,4-8H2,1-3H3,(H,13,14,15).
What are the key properties of N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 287.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxythian-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 172899903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).