N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

C12H23N3S2 — CID 55139488

IUPACN-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCc1nnc(SC(CNC(C)(C)C)C(C)C)s1
InChIInChI=1S/C12H23N3S2/c1-8(2)10(7-13-12(4,5)6)17-11-15-14-9(3)16-11/h8,10,13H,7H2,1-6H3
InChIKeyXTDXNGVXRMPERY-UHFFFAOYSA-N
MW273.47 g/mol
LogP3.35
Rot. Bonds5

About N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (PubChem CID 55139488) has the molecular formula C12H23N3S2 and a molecular weight of 273.47 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
PubChem CID55139488
Molecular FormulaC12H23N3S2
Molecular Weight273.47 g/mol
Exact Mass273.13
IUPAC NameN-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCc1nnc(SC(CNC(C)(C)C)C(C)C)s1
InChIInChI=1S/C12H23N3S2/c1-8(2)10(7-13-12(4,5)6)17-11-15-14-9(3)16-11/h8,10,13H,7H2,1-6H3
InChIKeyXTDXNGVXRMPERY-UHFFFAOYSA-N
XLogP3.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The IUPAC name of N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (CID 55139488) is N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The canonical SMILES for N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is Cc1nnc(SC(CNC(C)(C)C)C(C)C)s1.
What is the InChIKey of N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The InChIKey is XTDXNGVXRMPERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S2/c1-8(2)10(7-13-12(4,5)6)17-11-15-14-9(3)16-11/h8,10,13H,7H2,1-6H3.
What are the key properties of N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine has a molecular weight of 273.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 55139488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).