5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate

C19H20N3O4S- — CID 9409970

IUPAC5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(-c2ccc(C(=O)[O-])o2)cc1
InChIInChI=1S/C19H21N3O4S/c1-12(21-22-19(27)20-11-15-3-2-10-25-15)13-4-6-14(7-5-13)16-8-9-17(26-16)18(23)24/h4-9,15H,2-3,10-11H2,1H3,(H,23,24)(H2,20,22,27)/p-1/b21-12-/t15-/m1/s1
InChIKeySOLVUTDICNYEAQ-OFNOZLENSA-M
MW386.45 g/mol
LogP1.68
Rot. Bonds6

About 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate

5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate (PubChem CID 9409970) has the molecular formula C19H20N3O4S- and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
PubChem CID9409970
Molecular FormulaC19H20N3O4S-
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(-c2ccc(C(=O)[O-])o2)cc1
InChIInChI=1S/C19H21N3O4S/c1-12(21-22-19(27)20-11-15-3-2-10-25-15)13-4-6-14(7-5-13)16-8-9-17(26-16)18(23)24/h4-9,15H,2-3,10-11H2,1H3,(H,23,24)(H2,20,22,27)/p-1/b21-12-/t15-/m1/s1
InChIKeySOLVUTDICNYEAQ-OFNOZLENSA-M
XLogP1.68
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18231112
1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 29227247
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135846398
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate?
The IUPAC name of 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate (CID 9409970) is 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate.
What is the SMILES notation for 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate?
The canonical SMILES for 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate is C/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(-c2ccc(C(=O)[O-])o2)cc1.
What is the InChIKey of 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate?
The InChIKey is SOLVUTDICNYEAQ-OFNOZLENSA-M. The full InChI is InChI=1S/C19H21N3O4S/c1-12(21-22-19(27)20-11-15-3-2-10-25-15)13-4-6-14(7-5-13)16-8-9-17(26-16)18(23)24/h4-9,15H,2-3,10-11H2,1H3,(H,23,24)(H2,20,22,27)/p-1/b21-12-/t15-/m1/s1.
What are the key properties of 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate?
5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate is sourced from PubChem (CID 9409970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).