(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide

C14H16N2O3S2 — CID 18823216

IUPAC(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O3S2/c17-13(7-6-11-4-2-1-3-5-11)16-14(20)15-12-8-9-21(18,19)10-12/h1-7,12H,8-10H2,(H2,15,16,17,20)/b7-6+
InChIKeyFMHRTHDSPLPIIZ-VOTSOKGWSA-N
MW324.43 g/mol
LogP0.88
Rot. Bonds3

About (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 18823216) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID18823216
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O3S2/c17-13(7-6-11-4-2-1-3-5-11)16-14(20)15-12-8-9-21(18,19)10-12/h1-7,12H,8-10H2,(H2,15,16,17,20)/b7-6+
InChIKeyFMHRTHDSPLPIIZ-VOTSOKGWSA-N
XLogP0.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
N-(1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 51240387
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907236
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide (CID 18823216) is (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is FMHRTHDSPLPIIZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c17-13(7-6-11-4-2-1-3-5-11)16-14(20)15-12-8-9-21(18,19)10-12/h1-7,12H,8-10H2,(H2,15,16,17,20)/b7-6+.
What are the key properties of (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 324.43 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18823216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).