(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

C14H13N5O3S2 — CID 54787437

IUPAC(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1nnc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H13N5O3S2/c1-2-12-17-18-14(24-12)16-13(23)15-11(20)8-5-9-3-6-10(7-4-9)19(21)22/h3-8H,2H2,1H3,(H2,15,16,18,20,23)/b8-5+
InChIKeyKSFOSBKKYZHQFI-VMPITWQZSA-N
MW363.42 g/mol
LogP2.54
Rot. Bonds5

About (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 54787437) has the molecular formula C14H13N5O3S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID54787437
Molecular FormulaC14H13N5O3S2
Molecular Weight363.42 g/mol
Exact Mass363.05
IUPAC Name(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1nnc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H13N5O3S2/c1-2-12-17-18-14(24-12)16-13(23)15-11(20)8-5-9-3-6-10(7-4-9)19(21)22/h3-8H,2H2,1H3,(H2,15,16,18,20,23)/b8-5+
InChIKeyKSFOSBKKYZHQFI-VMPITWQZSA-N
XLogP2.54
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 54787180
(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 17187147
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108732758
(Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2247461
(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2247463
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
3-methoxy-N-[2-[5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193532
(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17193535

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 54787437) is (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is CCc1nnc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is KSFOSBKKYZHQFI-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13N5O3S2/c1-2-12-17-18-14(24-12)16-13(23)15-11(20)8-5-9-3-6-10(7-4-9)19(21)22/h3-8H,2H2,1H3,(H2,15,16,18,20,23)/b8-5+.
What are the key properties of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54787437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).