3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide

C18H15N3O3S2 — CID 2921138

IUPAC3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)C=Cc3ccco3)n2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-23-13-6-4-12(5-7-13)15-11-26-18(19-15)21-17(25)20-16(22)9-8-14-3-2-10-24-14/h2-11H,1H3,(H2,19,20,21,22,25)
InChIKeyQYIGIVBDMFGIEC-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.94
Rot. Bonds5

About 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide (PubChem CID 2921138) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
PubChem CID2921138
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)C=Cc3ccco3)n2)cc1
InChIInChI=1S/C18H15N3O3S2/c1-23-13-6-4-12(5-7-13)15-11-26-18(19-15)21-17(25)20-16(22)9-8-14-3-2-10-24-14/h2-11H,1H3,(H2,19,20,21,22,25)
InChIKeyQYIGIVBDMFGIEC-UHFFFAOYSA-N
XLogP3.94
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(furan-2-yl)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 1299086
3-(furan-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3663869
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enamide
CID 5059460
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2,2-dimethylpropanamide
CID 17099839
(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 2183439
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-phenylacetamide
CID 3502964
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243
3-(4-chlorophenyl)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 4199760
(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
(E)-3-(furan-2-yl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]prop-2-enamide
CID 122262415
methyl 2-[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43623022

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide (CID 2921138) is 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide is COc1ccc(-c2csc(NC(=S)NC(=O)C=Cc3ccco3)n2)cc1.
What is the InChIKey of 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The InChIKey is QYIGIVBDMFGIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-23-13-6-4-12(5-7-13)15-11-26-18(19-15)21-17(25)20-16(22)9-8-14-3-2-10-24-14/h2-11H,1H3,(H2,19,20,21,22,25).
What are the key properties of 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 2921138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).