tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium

C13H18N2OS2 — CID 174056712

IUPACtert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1cc(C#N)cs1)C1CC1
InChIInChI=1S/C13H18N2OS2/c1-13(2,3)18(16)15-12(10-4-5-10)11-6-9(7-14)8-17-11/h6,8,10,12,15H,4-5H2,1-3H3
InChIKeyNTYIPVIPSUYLRR-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.12
Rot. Bonds4

About tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium

tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium (PubChem CID 174056712) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium
PubChem CID174056712
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Nametert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1cc(C#N)cs1)C1CC1
InChIInChI=1S/C13H18N2OS2/c1-13(2,3)18(16)15-12(10-4-5-10)11-6-9(7-14)8-17-11/h6,8,10,12,15H,4-5H2,1-3H3
InChIKeyNTYIPVIPSUYLRR-UHFFFAOYSA-N
XLogP3.12
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium (CID 174056712) is tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC(c1cc(C#N)cs1)C1CC1.
What is the InChIKey of tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium?
The InChIKey is NTYIPVIPSUYLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-13(2,3)18(16)15-12(10-4-5-10)11-6-9(7-14)8-17-11/h6,8,10,12,15H,4-5H2,1-3H3.
What are the key properties of tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium?
tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium has a molecular weight of 282.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4-cyanothiophen-2-yl)-cyclopropylmethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174056712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).