[ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol

C11H22N2S — CID 164812858

IUPAC[ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol
SMILESCC/N=C(C)/C=C(/CC)N(CC)CS
InChIInChI=1S/C11H22N2S/c1-5-11(13(7-3)9-14)8-10(4)12-6-2/h8,14H,5-7,9H2,1-4H3/b11-8-,12-10+
InChIKeyNASRVTNLLLWBOT-XNGMQHMOSA-N
MW214.38 g/mol
LogP2.97
Rot. Bonds6

About [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol

[ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol (PubChem CID 164812858) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol.

Molecular Properties

Compound Name[ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol
PubChem CID164812858
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name[ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol
SMILESCC/N=C(C)/C=C(/CC)N(CC)CS
InChIInChI=1S/C11H22N2S/c1-5-11(13(7-3)9-14)8-10(4)12-6-2/h8,14H,5-7,9H2,1-4H3/b11-8-,12-10+
InChIKeyNASRVTNLLLWBOT-XNGMQHMOSA-N
XLogP2.97
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.97
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 [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol?
The IUPAC name of [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol (CID 164812858) is [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol.
What is the SMILES notation for [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol?
The canonical SMILES for [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol is CC/N=C(C)/C=C(/CC)N(CC)CS.
What is the InChIKey of [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol?
The InChIKey is NASRVTNLLLWBOT-XNGMQHMOSA-N. The full InChI is InChI=1S/C11H22N2S/c1-5-11(13(7-3)9-14)8-10(4)12-6-2/h8,14H,5-7,9H2,1-4H3/b11-8-,12-10+.
What are the key properties of [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol?
[ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol has a molecular weight of 214.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(Z)-5-ethyliminohex-3-en-3-yl]amino]methanethiol is sourced from PubChem (CID 164812858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).