(E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide

C13H16N2O2S2 — CID 922864

IUPAC(E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C13H16N2O2S2/c16-12(6-5-11-4-2-8-19-11)15-13(18)14-9-10-3-1-7-17-10/h2,4-6,8,10H,1,3,7,9H2,(H2,14,15,16,18)/b6-5+/t10-/m0/s1
InChIKeyUAMYATIYJOLRJO-PORFMDCZSA-N
MW296.42 g/mol
LogP1.93
Rot. Bonds4

About (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 922864) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID922864
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name(E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C13H16N2O2S2/c16-12(6-5-11-4-2-8-19-11)15-13(18)14-9-10-3-1-7-17-10/h2,4-6,8,10H,1,3,7,9H2,(H2,14,15,16,18)/b6-5+/t10-/m0/s1
InChIKeyUAMYATIYJOLRJO-PORFMDCZSA-N
XLogP1.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.93
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

N-(tetrahydro-2-furanylmethyl)-N'-(2-thienylmethyl)thiourea
CID 2956318
N-(oxolan-2-ylmethylcarbamothioyl)thiophene-2-carboxamide
CID 2907688
(2E)-N-[(tetrahydrofuran-2-ylmethyl)carbamothioyl]-3-(thiophen-2-yl)prop-2-enamide
CID 5815255
(2E)-N-(oxolan-2-ylmethyl)-3-(2-thienyl)prop-2-enamide
CID 5736805
N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 47006892
thiophen-2-ylmethyl N-(oxolan-2-ylmethyl)carbamodithioate
CID 9921635
(5E)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 838592
(5E)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 838594
N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]thiophene-2-carboxamide
CID 886091
N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]thiophene-2-carboxamide
CID 886092
(E)-N-[[(2R)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896788
(E)-N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896790

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 922864) is (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is UAMYATIYJOLRJO-PORFMDCZSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c16-12(6-5-11-4-2-8-19-11)15-13(18)14-9-10-3-1-7-17-10/h2,4-6,8,10H,1,3,7,9H2,(H2,14,15,16,18)/b6-5+/t10-/m0/s1.
What are the key properties of (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 296.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).