2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

C18H18ClNO3S — CID 3000977

IUPAC2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESC=CC(C)(C)OC(=O)c1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-5-18(3,4)23-17(21)14-10-12(6-7-15(14)19)20-16(24)13-8-9-22-11(13)2/h5-10H,1H2,2-4H3,(H,20,24)
InChIKeyMVMUALXEHIIBGE-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.15
Rot. Bonds5

About 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (PubChem CID 3000977) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
PubChem CID3000977
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
SMILESC=CC(C)(C)OC(=O)c1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C18H18ClNO3S/c1-5-18(3,4)23-17(21)14-10-12(6-7-15(14)19)20-16(24)13-8-9-22-11(13)2/h5-10H,1H2,2-4H3,(H,20,24)
InChIKeyMVMUALXEHIIBGE-UHFFFAOYSA-N
XLogP5.15
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide
CID 57139321
N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide
CID 3000892
N-[4-chloro-3-(2-chloroprop-2-enoxy)phenyl]-2-methylfuran-3-carbothioamide
CID 3002226
N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
CID 3000931
N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide
CID 3002229
propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
CID 3000992
2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001535
N'-(2,5-dichlorobenzoyl)-2-methylfuran-3-carbohydrazide
CID 965552
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968580
N-(3-carbamothioyl-4-fluorophenyl)-2-methylfuran-3-carboxamide
CID 62318069
N-[4-chloro-3-(2-dimethoxyphosphorylethoxymethyl)phenyl]-2-methylfuran-3-carboxamide
CID 59853456
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 121000540

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The IUPAC name of 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate (CID 3000977) is 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is C=CC(C)(C)OC(=O)c1cc(NC(=S)c2ccoc2C)ccc1Cl.
What is the InChIKey of 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
The InChIKey is MVMUALXEHIIBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-5-18(3,4)23-17(21)14-10-12(6-7-15(14)19)20-16(24)13-8-9-22-11(13)2/h5-10H,1H2,2-4H3,(H,20,24).
What are the key properties of 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate?
2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate has a molecular weight of 363.87 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).