(2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol

C10H18N2S — CID 131999021

IUPAC(2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol
SMILESC=N/C=C(\N=C(/C)[C@H](C)S)C(C)C
InChIInChI=1S/C10H18N2S/c1-7(2)10(6-11-5)12-8(3)9(4)13/h6-7,9,13H,5H2,1-4H3/b10-6-,12-8+/t9-/m0/s1
InChIKeyUMSSSNDSYVVGRQ-ZTNFIJRFSA-N
MW198.33 g/mol
LogP2.96
Rot. Bonds4

About (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol

(2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol (PubChem CID 131999021) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol.

Molecular Properties

Compound Name(2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol
PubChem CID131999021
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name(2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol
SMILESC=N/C=C(\N=C(/C)[C@H](C)S)C(C)C
InChIInChI=1S/C10H18N2S/c1-7(2)10(6-11-5)12-8(3)9(4)13/h6-7,9,13H,5H2,1-4H3/b10-6-,12-8+/t9-/m0/s1
InChIKeyUMSSSNDSYVVGRQ-ZTNFIJRFSA-N
XLogP2.96
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol?
The IUPAC name of (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol (CID 131999021) is (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol.
What is the SMILES notation for (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol?
The canonical SMILES for (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol is C=N/C=C(\N=C(/C)[C@H](C)S)C(C)C.
What is the InChIKey of (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol?
The InChIKey is UMSSSNDSYVVGRQ-ZTNFIJRFSA-N. The full InChI is InChI=1S/C10H18N2S/c1-7(2)10(6-11-5)12-8(3)9(4)13/h6-7,9,13H,5H2,1-4H3/b10-6-,12-8+/t9-/m0/s1.
What are the key properties of (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol?
(2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol has a molecular weight of 198.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(Z)-3-methyl-1-(methylideneamino)but-1-en-2-yl]iminobutane-2-thiol is sourced from PubChem (CID 131999021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).