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

C12H14N6O2S — CID 959863

IUPAC(E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIInChI=1S/C12H14N6O2S/c1-2-7-18-16-11(15-17-18)14-12(21)13-10(19)6-5-9-4-3-8-20-9/h3-6,8H,2,7H2,1H3,(H2,13,14,16,19,21)/b6-5+
InChIKeyLVEQBBJHKJZLBS-AATRIKPKSA-N
MW306.35 g/mol
LogP1.20
Rot. Bonds5

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

(E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 959863) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
PubChem CID959863
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name(E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIInChI=1S/C12H14N6O2S/c1-2-7-18-16-11(15-17-18)14-12(21)13-10(19)6-5-9-4-3-8-20-9/h3-6,8H,2,7H2,1H3,(H2,13,14,16,19,21)/b6-5+
InChIKeyLVEQBBJHKJZLBS-AATRIKPKSA-N
XLogP1.20
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.20
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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Related Compounds

(E)-3-(furan-2-yl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 937595
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(2-furyl)acrylamide
CID 903368
N-[(2-methyl-2H-tetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 2950680
(E)-3-(furan-2-yl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
CID 936222
3-(5-methyl-2-furyl)-N-1H-tetrazol-5-ylacrylamide
CID 667628
(E)-3-(5-methylfuran-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898939
(E)-3-(furan-2-yl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 935974
3-(2-furyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acrylamide
CID 896826
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)acrylamide
CID 2146435
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 4059299
2-((furan-2-ylmethyl)thio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5068268
(2E)-3-(2-furyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6018226

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide (CID 959863) is (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccco2)n1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
The InChIKey is LVEQBBJHKJZLBS-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-2-7-18-16-11(15-17-18)14-12(21)13-10(19)6-5-9-4-3-8-20-9/h3-6,8H,2,7H2,1H3,(H2,13,14,16,19,21)/b6-5+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 306.35 g/mol, XLogP of 1.20, 5 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-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 959863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).