3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

C15H23N3O3S — CID 9392388

IUPAC3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESCCCCNC(=S)N/N=C(/C)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C15H23N3O3S/c1-4-5-8-16-15(22)18-17-10(2)13-9-12(21-11(13)3)6-7-14(19)20/h9H,4-8H2,1-3H3,(H,19,20)(H2,16,18,22)/b17-10-
InChIKeyDHENRHMTWMOFEZ-YVLHZVERSA-N
MW325.43 g/mol
LogP2.59
Rot. Bonds8

About 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid

3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (PubChem CID 9392388) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
PubChem CID9392388
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
SMILESCCCCNC(=S)N/N=C(/C)c1cc(CCC(=O)O)oc1C
InChIInChI=1S/C15H23N3O3S/c1-4-5-8-16-15(22)18-17-10(2)13-9-12(21-11(13)3)6-7-14(19)20/h9H,4-8H2,1-3H3,(H,19,20)(H2,16,18,22)/b17-10-
InChIKeyDHENRHMTWMOFEZ-YVLHZVERSA-N
XLogP2.59
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (CID 9392388) is 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is CCCCNC(=S)N/N=C(/C)c1cc(CCC(=O)O)oc1C.
What is the InChIKey of 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The InChIKey is DHENRHMTWMOFEZ-YVLHZVERSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-4-5-8-16-15(22)18-17-10(2)13-9-12(21-11(13)3)6-7-14(19)20/h9H,4-8H2,1-3H3,(H,19,20)(H2,16,18,22)/b17-10-.
What are the key properties of 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is sourced from PubChem (CID 9392388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).