2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline

C16H23N3S — CID 23462209

IUPAC2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCC(C)c1nnc(CNc2ccccc2C(C)(C)C)s1
InChIInChI=1S/C16H23N3S/c1-11(2)15-19-18-14(20-15)10-17-13-9-7-6-8-12(13)16(3,4)5/h6-9,11,17H,10H2,1-5H3
InChIKeySTNUXCRCJUSVCZ-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.57
Rot. Bonds4

About 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline

2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 23462209) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID23462209
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESCC(C)c1nnc(CNc2ccccc2C(C)(C)C)s1
InChIInChI=1S/C16H23N3S/c1-11(2)15-19-18-14(20-15)10-17-13-9-7-6-8-12(13)16(3,4)5/h6-9,11,17H,10H2,1-5H3
InChIKeySTNUXCRCJUSVCZ-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 23462209) is 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline is CC(C)c1nnc(CNc2ccccc2C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is STNUXCRCJUSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-11(2)15-19-18-14(20-15)10-17-13-9-7-6-8-12(13)16(3,4)5/h6-9,11,17H,10H2,1-5H3.
What are the key properties of 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline?
2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 289.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 23462209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).