N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide

C16H15ClN2O2S — CID 3000892

IUPACN-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide
SMILESC=CCON=Cc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)
InChIKeyDJSIDTVOVQBTCC-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.57
Rot. Bonds6

About N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide

N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide (PubChem CID 3000892) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide
PubChem CID3000892
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC NameN-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide
SMILESC=CCON=Cc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)
InChIKeyDJSIDTVOVQBTCC-UHFFFAOYSA-N
XLogP4.57
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

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
2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
CID 3000977
N-(4-chloro-3-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide
CID 57139321
N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide
CID 3002229
N-[4-chloro-3-(2-dimethoxyphosphorylethoxymethyl)phenyl]-2-methylfuran-3-carboxamide
CID 59853456
N-[(Z)-(2,4-dichloro-6-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 136934865
N-(3-carbamothioyl-4-fluorophenyl)-2-methylfuran-3-carboxamide
CID 62318069
N'-(2,5-dichlorobenzoyl)-2-methylfuran-3-carbohydrazide
CID 965552
N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide
CID 3000896
N-[5-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 55707274
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide?
The IUPAC name of N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide (CID 3000892) is N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide is C=CCON=Cc1cc(NC(=S)c2ccoc2C)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide?
The InChIKey is DJSIDTVOVQBTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22).
What are the key properties of N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide?
N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide has a molecular weight of 334.83 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3000892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).