N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C20H26N2O2S — CID 7072055

IUPACN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESC[C@H](NC(=S)NC(=O)C=Cc1ccco1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O2S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(25)22-18(23)5-4-17-3-2-6-24-17/h2-6,13-16H,7-12H2,1H3,(H2,21,22,23,25)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyHOFQZXZLKURLNP-IVKJLDKCSA-N
MW358.51 g/mol
LogP3.89
Rot. Bonds4

About N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 7072055) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID7072055
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameN-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESC[C@H](NC(=S)NC(=O)C=Cc1ccco1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O2S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(25)22-18(23)5-4-17-3-2-6-24-17/h2-6,13-16H,7-12H2,1H3,(H2,21,22,23,25)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyHOFQZXZLKURLNP-IVKJLDKCSA-N
XLogP3.89
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(diethylcarbamothioyl)-3-(furan-2-yl)prop-2-enamide
CID 2830723
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(E)-N-[4-(1-adamantyl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 7921396
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
CID 7311411
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
CID 3648012
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-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852289
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134777

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 7072055) is N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is C[C@H](NC(=S)NC(=O)C=Cc1ccco1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is HOFQZXZLKURLNP-IVKJLDKCSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(25)22-18(23)5-4-17-3-2-6-24-17/h2-6,13-16H,7-12H2,1H3,(H2,21,22,23,25)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 358.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 7072055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).