[propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol

C12H24N2S — CID 164812871

IUPAC[propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol
SMILESC/C(=C/C(C)=N/C(C)C)N(CS)C(C)C
InChIInChI=1S/C12H24N2S/c1-9(2)13-11(5)7-12(6)14(8-15)10(3)4/h7,9-10,15H,8H2,1-6H3/b12-7-,13-11+
InChIKeyKCCPUHBTUVKOFT-RMDAPQNTSA-N
MW228.40 g/mol
LogP3.36
Rot. Bonds5

About [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol

[propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol (PubChem CID 164812871) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol.

Molecular Properties

Compound Name[propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol
PubChem CID164812871
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name[propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol
SMILESC/C(=C/C(C)=N/C(C)C)N(CS)C(C)C
InChIInChI=1S/C12H24N2S/c1-9(2)13-11(5)7-12(6)14(8-15)10(3)4/h7,9-10,15H,8H2,1-6H3/b12-7-,13-11+
InChIKeyKCCPUHBTUVKOFT-RMDAPQNTSA-N
XLogP3.36
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.36
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'}

Analyze [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol with MolForge

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Related Compounds

Ethyl-[4-[ethyl(methyl)amino]pent-3-en-2-ylidene]-methylazanium
CID 123564650
(Z)-N-dimethylalumanyl-N-propan-2-yl-4-propan-2-yliminopent-2-en-2-amine
CID 154587319
(Z)-N-dideuterioalumanyl-N-propan-2-yl-4-propan-2-yliminopent-2-en-2-amine
CID 154587324
(Z)-N-diethylalumanyl-N-propan-2-yl-4-propan-2-yliminopent-2-en-2-amine
CID 154587370
CID 164812809
CID 164812809
CID 164812812
CID 164812812
[tert-butyl-[(Z)-5-tert-butyliminohex-3-en-3-yl]amino]methanethiol
CID 164812813
[methyl-[(Z)-4-methyliminopent-2-en-2-yl]amino]methanethiol
CID 164812818
CID 164812828
CID 164812828
[methyl-[(Z)-5-methyliminohex-3-en-3-yl]amino]methanethiol
CID 164812829
CID 164812830
CID 164812830
CID 164812843
CID 164812843

Frequently Asked Questions

What is the IUPAC name of [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol?
The IUPAC name of [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol (CID 164812871) is [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol.
What is the SMILES notation for [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol?
The canonical SMILES for [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol is C/C(=C/C(C)=N/C(C)C)N(CS)C(C)C.
What is the InChIKey of [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol?
The InChIKey is KCCPUHBTUVKOFT-RMDAPQNTSA-N. The full InChI is InChI=1S/C12H24N2S/c1-9(2)13-11(5)7-12(6)14(8-15)10(3)4/h7,9-10,15H,8H2,1-6H3/b12-7-,13-11+.
What are the key properties of [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol?
[propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol has a molecular weight of 228.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [propan-2-yl-[(Z)-4-propan-2-yliminopent-2-en-2-yl]amino]methanethiol is sourced from PubChem (CID 164812871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).