dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate

C13H15N3O5S — CID 139214765

IUPACdimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate
SMILESCOC(=O)/C=C(\NC(=S)N/N=C(\C)c1ccco1)C(=O)OC
InChIInChI=1S/C13H15N3O5S/c1-8(10-5-4-6-21-10)15-16-13(22)14-9(12(18)20-3)7-11(17)19-2/h4-7H,1-3H3,(H2,14,16,22)/b9-7-,15-8+
InChIKeyPAGARUHRXMGSHD-CXVZIJRBSA-N
MW325.35 g/mol
LogP0.70
Rot. Bonds5

About dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate

dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate (PubChem CID 139214765) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate
PubChem CID139214765
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Namedimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate
SMILESCOC(=O)/C=C(\NC(=S)N/N=C(\C)c1ccco1)C(=O)OC
InChIInChI=1S/C13H15N3O5S/c1-8(10-5-4-6-21-10)15-16-13(22)14-9(12(18)20-3)7-11(17)19-2/h4-7H,1-3H3,(H2,14,16,22)/b9-7-,15-8+
InChIKeyPAGARUHRXMGSHD-CXVZIJRBSA-N
XLogP0.70
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(furan-2-yl)ethylideneamino]furan-2-carboxamide
CID 5339845
[(Z)-1-(furan-2-yl)ethylideneamino]urea
CID 5354823
N-[(E)-1-(furan-2-yl)ethylideneamino]benzamide
CID 5396908
methyl (Z)-2-(furan-2-carbonylamino)but-2-enoate
CID 102388440
tert-butyl N-[1-(furan-2-yl)ethylideneamino]carbamate
CID 3874602
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]furan-2-carboxamide
CID 760187
N-[(E)-1-(furan-2-yl)ethylideneamino]-2-phenylacetamide
CID 5335640
dimethyl (E)-2-(furan-2-ylmethylamino)but-2-enedioate
CID 11053736
dimethyl (Z)-2-(furan-2-ylmethylamino)but-2-enedioate
CID 10977524
methyl (Z)-2-(2-fluoren-9-ylidenehydrazinyl)-4-(furan-2-yl)-4-oxobut-2-enoate
CID 20614051
methyl (2Z)-2-(furan-2-yl)-2-hydroxyiminoacetate
CID 87793315
N-[1-(furan-2-yl)ethylideneamino]-2-prop-2-enoxybenzamide
CID 4928992

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate (CID 139214765) is dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate is COC(=O)/C=C(\NC(=S)N/N=C(\C)c1ccco1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate?
The InChIKey is PAGARUHRXMGSHD-CXVZIJRBSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-8(10-5-4-6-21-10)15-16-13(22)14-9(12(18)20-3)7-11(17)19-2/h4-7H,1-3H3,(H2,14,16,22)/b9-7-,15-8+.
What are the key properties of dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate?
dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate has a molecular weight of 325.35 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[[(E)-1-(furan-2-yl)ethylideneamino]carbamothioylamino]but-2-enedioate is sourced from PubChem (CID 139214765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).