methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate

C18H21ClN4O2S3 — CID 2211660

IUPACmethyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NNC(=S)NC3CCCCC3)ccc2c1Cl
InChIInChI=1S/C18H21ClN4O2S3/c1-25-16(24)15-14(19)12-8-7-11(9-13(12)28-15)21-18(27)23-22-17(26)20-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H2,20,22,26)(H2,21,23,27)
InChIKeySUAHJASXIPGYIY-UHFFFAOYSA-N
MW457.05 g/mol
LogP4.34
Rot. Bonds3

About methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 2211660) has the molecular formula C18H21ClN4O2S3 and a molecular weight of 457.05 g/mol. Its IUPAC name is methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID2211660
Molecular FormulaC18H21ClN4O2S3
Molecular Weight457.05 g/mol
Exact Mass456.05
IUPAC Namemethyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NNC(=S)NC3CCCCC3)ccc2c1Cl
InChIInChI=1S/C18H21ClN4O2S3/c1-25-16(24)15-14(19)12-8-7-11(9-13(12)28-15)21-18(27)23-22-17(26)20-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H2,20,22,26)(H2,21,23,27)
InChIKeySUAHJASXIPGYIY-UHFFFAOYSA-N
XLogP4.34
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.05
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2204642
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19651497
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 17371452

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate (CID 2211660) is methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)NNC(=S)NC3CCCCC3)ccc2c1Cl.
What is the InChIKey of methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is SUAHJASXIPGYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S3/c1-25-16(24)15-14(19)12-8-7-11(9-13(12)28-15)21-18(27)23-22-17(26)20-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H2,20,22,26)(H2,21,23,27).
What are the key properties of methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 457.05 g/mol, XLogP of 4.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2211660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).