buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene

C14H29N3O3S2 — CID 145423393

IUPACbuta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CC=C.CN.CNC(=S)NCCS(=O)(=O)O
InChIInChI=1S/C5H8.C4H10N2O3S2.C4H6.CH5N/c1-3-5-4-2;1-5-4(10)6-2-3-11(7,8)9;1-3-4-2;1-2/h3-5H,1H2,2H3;2-3H2,1H3,(H2,5,6,10)(H,7,8,9);3-4H,1-2H2;2H2,1H3/b5-4-;;;
InChIKeyNZPYGCMOWLLRTR-OAWHIZORSA-N
MW351.54 g/mol
LogP1.65
Rot. Bonds5

About buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene

buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene (PubChem CID 145423393) has the molecular formula C14H29N3O3S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Namebuta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene
PubChem CID145423393
Molecular FormulaC14H29N3O3S2
Molecular Weight351.54 g/mol
Exact Mass351.17
IUPAC Namebuta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.C=CC=C.CN.CNC(=S)NCCS(=O)(=O)O
InChIInChI=1S/C5H8.C4H10N2O3S2.C4H6.CH5N/c1-3-5-4-2;1-5-4(10)6-2-3-11(7,8)9;1-3-4-2;1-2/h3-5H,1H2,2H3;2-3H2,1H3,(H2,5,6,10)(H,7,8,9);3-4H,1-2H2;2H2,1H3/b5-4-;;;
InChIKeyNZPYGCMOWLLRTR-OAWHIZORSA-N
XLogP1.65
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene?
The IUPAC name of buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene (CID 145423393) is buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene.
What is the SMILES notation for buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene?
The canonical SMILES for buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene is C=C/C=C\C.C=CC=C.CN.CNC(=S)NCCS(=O)(=O)O.
What is the InChIKey of buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene?
The InChIKey is NZPYGCMOWLLRTR-OAWHIZORSA-N. The full InChI is InChI=1S/C5H8.C4H10N2O3S2.C4H6.CH5N/c1-3-5-4-2;1-5-4(10)6-2-3-11(7,8)9;1-3-4-2;1-2/h3-5H,1H2,2H3;2-3H2,1H3,(H2,5,6,10)(H,7,8,9);3-4H,1-2H2;2H2,1H3/b5-4-;;;.
What are the key properties of buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene?
buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene has a molecular weight of 351.54 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;methanamine;2-(methylcarbamothioylamino)ethanesulfonic acid;(3Z)-penta-1,3-diene is sourced from PubChem (CID 145423393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).