(E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide

C10H10N6O2S — CID 935974

IUPAC(E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIInChI=1S/C10H10N6O2S/c1-16-14-9(13-15-16)12-10(19)11-8(17)5-4-7-3-2-6-18-7/h2-6H,1H3,(H2,11,12,14,17,19)/b5-4+
InChIKeyLYXODVBFMUTHMT-SNAWJCMRSA-N
MW278.30 g/mol
LogP0.33
Rot. Bonds3

About (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 935974) has the molecular formula C10H10N6O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide
PubChem CID935974
Molecular FormulaC10H10N6O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name(E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIInChI=1S/C10H10N6O2S/c1-16-14-9(13-15-16)12-10(19)11-8(17)5-4-7-3-2-6-18-7/h2-6H,1H3,(H2,11,12,14,17,19)/b5-4+
InChIKeyLYXODVBFMUTHMT-SNAWJCMRSA-N
XLogP0.33
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide (CID 935974) is (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide is Cn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The InChIKey is LYXODVBFMUTHMT-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10N6O2S/c1-16-14-9(13-15-16)12-10(19)11-8(17)5-4-7-3-2-6-18-7/h2-6H,1H3,(H2,11,12,14,17,19)/b5-4+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 278.30 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 935974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).