N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide

C15H12Cl3NOS2 — CID 3002229

IUPACN-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(SCC=C(Cl)Cl)c1
InChIInChI=1S/C15H12Cl3NOS2/c1-9-11(4-6-20-9)15(21)19-10-2-3-12(16)13(8-10)22-7-5-14(17)18/h2-6,8H,7H2,1H3,(H,19,21)
InChIKeyMZIWVZFAQDXZGG-UHFFFAOYSA-N
MW392.76 g/mol
LogP6.44
Rot. Bonds5

About N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide

N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide (PubChem CID 3002229) has the molecular formula C15H12Cl3NOS2 and a molecular weight of 392.76 g/mol. Its IUPAC name is N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide
PubChem CID3002229
Molecular FormulaC15H12Cl3NOS2
Molecular Weight392.76 g/mol
Exact Mass390.94
IUPAC NameN-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(SCC=C(Cl)Cl)c1
InChIInChI=1S/C15H12Cl3NOS2/c1-9-11(4-6-20-9)15(21)19-10-2-3-12(16)13(8-10)22-7-5-14(17)18/h2-6,8H,7H2,1H3,(H,19,21)
InChIKeyMZIWVZFAQDXZGG-UHFFFAOYSA-N
XLogP6.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-pent-2-en-3-yloxyphenyl)-2-methylfuran-3-carbothioamide
CID 57139321
N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
CID 3000931
N-[4-chloro-3-(prop-2-enoxyiminomethyl)phenyl]-2-methylfuran-3-carbothioamide
CID 3000892
2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
CID 3000977
N-[5-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-fluorophenyl]-2-methylfuran-3-carboxamide
CID 55707274
propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
CID 3000992
N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
CID 55833426
N'-(2,5-dichlorobenzoyl)-2-methylfuran-3-carbohydrazide
CID 965552
N-(3-amino-4-chlorophenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 29298839
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 27626332
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79134512

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide?
The IUPAC name of N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide (CID 3002229) is N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide is Cc1occc1C(=S)Nc1ccc(Cl)c(SCC=C(Cl)Cl)c1.
What is the InChIKey of N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide?
The InChIKey is MZIWVZFAQDXZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NOS2/c1-9-11(4-6-20-9)15(21)19-10-2-3-12(16)13(8-10)22-7-5-14(17)18/h2-6,8H,7H2,1H3,(H,19,21).
What are the key properties of N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide?
N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide has a molecular weight of 392.76 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3,3-dichloroprop-2-enylsulfanyl)phenyl]-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3002229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).