N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide

C18H20ClNO2S — CID 3000929

IUPACN-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OC2CCCCC2)c1
InChIInChI=1S/C18H20ClNO2S/c1-12-15(9-10-21-12)18(23)20-13-7-8-16(19)17(11-13)22-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,20,23)
InChIKeyJATQUVBEVNAAQN-UHFFFAOYSA-N
MW349.88 g/mol
LogP5.74
Rot. Bonds4

About N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide

N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide (PubChem CID 3000929) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide
PubChem CID3000929
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC NameN-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OC2CCCCC2)c1
InChIInChI=1S/C18H20ClNO2S/c1-12-15(9-10-21-12)18(23)20-13-7-8-16(19)17(11-13)22-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,20,23)
InChIKeyJATQUVBEVNAAQN-UHFFFAOYSA-N
XLogP5.74
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.88
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide?
The IUPAC name of N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide (CID 3000929) is N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide.
What is the SMILES notation for N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide?
The canonical SMILES for N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide is Cc1occc1C(=S)Nc1ccc(Cl)c(OC2CCCCC2)c1.
What is the InChIKey of N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide?
The InChIKey is JATQUVBEVNAAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-12-15(9-10-21-12)18(23)20-13-7-8-16(19)17(11-13)22-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,20,23).
What are the key properties of N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide?
N-(4-chloro-3-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide has a molecular weight of 349.88 g/mol, XLogP of 5.74, 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-cyclohexyloxyphenyl)-2-methylfuran-3-carbothioamide is sourced from PubChem (CID 3000929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).