N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide

C15H12ClNO2S — CID 3000931

IUPACN-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
SMILESC#CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C15H12ClNO2S/c1-3-7-19-14-9-11(4-5-13(14)16)17-15(20)12-6-8-18-10(12)2/h1,4-6,8-9H,7H2,2H3,(H,17,20)
InChIKeyCMIBSTODLGTJJH-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.04
Rot. Bonds4

About N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide

N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide (PubChem CID 3000931) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
PubChem CID3000931
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC NameN-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
SMILESC#CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
InChIInChI=1S/C15H12ClNO2S/c1-3-7-19-14-9-11(4-5-13(14)16)17-15(20)12-6-8-18-10(12)2/h1,4-6,8-9H,7H2,2H3,(H,17,20)
InChIKeyCMIBSTODLGTJJH-UHFFFAOYSA-N
XLogP4.04
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide
CID 57139321
1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
CID 118123567
N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide
CID 3000892
N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide
CID 3002229
2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
CID 3000977
N-[4-chloro-3-(2,2-dimethylpropoxy)phenyl]-2-methylthiophene-3-carbothioamide
CID 3000896
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
N-[5-[[2-(2-chlorophenoxy)acetyl]amino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 46469629
5-chloro-N-(5-methyl-1,2-oxazol-3-yl)-2-prop-2-ynoxybenzamide
CID 3406811
4-chloro-3-prop-2-ynoxybenzaldehyde
CID 73012754
N-[4-chloro-3-(2-dimethoxyphosphorylethoxymethyl)phenyl]-2-methylfuran-3-carboxamide
CID 59853456

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide?
The IUPAC name of N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide (CID 3000931) is N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide is C#CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide?
The InChIKey is CMIBSTODLGTJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c1-3-7-19-14-9-11(4-5-13(14)16)17-15(20)12-6-8-18-10(12)2/h1,4-6,8-9H,7H2,2H3,(H,17,20).
What are the key properties of N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide?
N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide has a molecular weight of 305.79 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3000931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).