[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol

C15H30N2S — CID 164812813

IUPAC[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol
SMILESCC/C(=C/C(C)=N\C(C)(C)C)N(CS)C(C)(C)C
InChIInChI=1S/C15H30N2S/c1-9-13(17(11-18)15(6,7)8)10-12(2)16-14(3,4)5/h10,18H,9,11H2,1-8H3/b13-10-,16-12-
InChIKeyHIZBGPOYTGLJBK-YAMNBKIDSA-N
MW270.49 g/mol
LogP4.53
Rot. Bonds4

About [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol

[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol (PubChem CID 164812813) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol.

Molecular Properties

Compound Name[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol
PubChem CID164812813
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol
SMILESCC/C(=C/C(C)=N\C(C)(C)C)N(CS)C(C)(C)C
InChIInChI=1S/C15H30N2S/c1-9-13(17(11-18)15(6,7)8)10-12(2)16-14(3,4)5/h10,18H,9,11H2,1-8H3/b13-10-,16-12-
InChIKeyHIZBGPOYTGLJBK-YAMNBKIDSA-N
XLogP4.53
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol?
The IUPAC name of [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol (CID 164812813) is [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol.
What is the SMILES notation for [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol?
The canonical SMILES for [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol is CC/C(=C/C(C)=N\C(C)(C)C)N(CS)C(C)(C)C.
What is the InChIKey of [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol?
The InChIKey is HIZBGPOYTGLJBK-YAMNBKIDSA-N. The full InChI is InChI=1S/C15H30N2S/c1-9-13(17(11-18)15(6,7)8)10-12(2)16-14(3,4)5/h10,18H,9,11H2,1-8H3/b13-10-,16-12-.
What are the key properties of [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol?
[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol has a molecular weight of 270.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol is sourced from PubChem (CID 164812813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).