N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide

C14H18N2O2S — CID 762371

IUPACN-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)N1CCCCCC1
InChIInChI=1S/C14H18N2O2S/c17-13(8-7-12-6-5-11-18-12)15-14(19)16-9-3-1-2-4-10-16/h5-8,11H,1-4,9-10H2,(H,15,17,19)
InChIKeyOJWDBQMQVHEQTB-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.57
Rot. Bonds2

About N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide

N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 762371) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
PubChem CID762371
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)N1CCCCCC1
InChIInChI=1S/C14H18N2O2S/c17-13(8-7-12-6-5-11-18-12)15-14(19)16-9-3-1-2-4-10-16/h5-8,11H,1-4,9-10H2,(H,15,17,19)
InChIKeyOJWDBQMQVHEQTB-UHFFFAOYSA-N
XLogP2.57
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.57
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

(E)-3-(furan-2-yl)-N-(morpholine-4-carbothioyl)prop-2-enamide
CID 2054544
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 4945698
(E)-3-(furan-2-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271007
3-(4-methylphenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
CID 922810
N-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
CID 2830723
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
(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
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
CID 102351235
(E)-N-[2-(cycloheptylamino)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 81483200
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227391

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide (CID 762371) is N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)N1CCCCCC1.
What is the InChIKey of N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is OJWDBQMQVHEQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-13(8-7-12-6-5-11-18-12)15-14(19)16-9-3-1-2-4-10-16/h5-8,11H,1-4,9-10H2,(H,15,17,19).
What are the key properties of N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 278.38 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 762371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).