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

C12H21N3OS — CID 103743002

IUPACN-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCC2(C)CCOCC2)n1
InChIInChI=1S/C12H21N3OS/c1-9(2)10-14-11(17-15-10)13-8-12(3)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyISRPXJVZZCCYDQ-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.89
Rot. Bonds4

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

N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 103743002) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID103743002
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCC2(C)CCOCC2)n1
InChIInChI=1S/C12H21N3OS/c1-9(2)10-14-11(17-15-10)13-8-12(3)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyISRPXJVZZCCYDQ-UHFFFAOYSA-N
XLogP2.89
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 103743002) is N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCC2(C)CCOCC2)n1.
What is the InChIKey of N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is ISRPXJVZZCCYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(2)10-14-11(17-15-10)13-8-12(3)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H,13,14,15).
What are the key properties of N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 255.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyloxan-4-yl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103743002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).