N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide

C12H16N2O2S — CID 2830723

IUPACN-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
SMILESCCN(CC)C(=S)NC(=O)C=Cc1ccco1
InChIInChI=1S/C12H16N2O2S/c1-3-14(4-2)12(17)13-11(15)8-7-10-6-5-9-16-10/h5-9H,3-4H2,1-2H3,(H,13,15,17)
InChIKeyDTQFNGAXVQEQGI-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.04
Rot. Bonds4

About N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide

N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 2830723) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
PubChem CID2830723
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
SMILESCCN(CC)C(=S)NC(=O)C=Cc1ccco1
InChIInChI=1S/C12H16N2O2S/c1-3-14(4-2)12(17)13-11(15)8-7-10-6-5-9-16-10/h5-9H,3-4H2,1-2H3,(H,13,15,17)
InChIKeyDTQFNGAXVQEQGI-UHFFFAOYSA-N
XLogP2.04
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
CID 102351235
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
4-(furan-2-yl)but-3-ene-2-thione
CID 170923429
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
N-(2-ethyl-2-hydroxybutyl)-3-(furan-2-yl)prop-2-enamide
CID 77056421
(E)-3-(furan-2-yl)-N-(methoxymethoxy)prop-2-enamide
CID 110495553
N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 762371
(E)-N-ethyl-3-(furan-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 18155626

Frequently Asked Questions

What is the IUPAC name of N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide (CID 2830723) is N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide is CCN(CC)C(=S)NC(=O)C=Cc1ccco1.
What is the InChIKey of N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is DTQFNGAXVQEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-14(4-2)12(17)13-11(15)8-7-10-6-5-9-16-10/h5-9H,3-4H2,1-2H3,(H,13,15,17).
What are the key properties of N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide?
N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 252.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 2830723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).