cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate

C19H20ClNO2S2 — CID 3000965

IUPACcyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate
SMILESCc1sccc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C19H20ClNO2S2/c1-12-15(9-10-25-12)18(24)21-13-7-8-17(20)16(11-13)19(22)23-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,21,24)
InChIKeyKUCNABXDTPIJAS-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.99
Rot. Bonds4

About cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate

cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate (PubChem CID 3000965) has the molecular formula C19H20ClNO2S2 and a molecular weight of 393.96 g/mol. Its IUPAC name is cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namecyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate
PubChem CID3000965
Molecular FormulaC19H20ClNO2S2
Molecular Weight393.96 g/mol
Exact Mass393.06
IUPAC Namecyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate
SMILESCc1sccc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCCC2)c1
InChIInChI=1S/C19H20ClNO2S2/c1-12-15(9-10-25-12)18(24)21-13-7-8-17(20)16(11-13)19(22)23-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,21,24)
InChIKeyKUCNABXDTPIJAS-UHFFFAOYSA-N
XLogP5.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate?
The IUPAC name of cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate (CID 3000965) is cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate.
What is the SMILES notation for cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate?
The canonical SMILES for cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate is Cc1sccc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCCC2)c1.
What is the InChIKey of cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate?
The InChIKey is KUCNABXDTPIJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S2/c1-12-15(9-10-25-12)18(24)21-13-7-8-17(20)16(11-13)19(22)23-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,21,24).
What are the key properties of cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate?
cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate has a molecular weight of 393.96 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate is sourced from PubChem (CID 3000965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).