3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C22H22ClN3OS2 — CID 3316135

IUPAC3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClN3OS2/c23-19-17-6-2-3-7-18(17)29-20(19)21(27)25-22(28)24-16-10-8-15(9-11-16)14-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-14H2,(H2,24,25,27,28)
InChIKeyYOMAQEIFTGCJNW-UHFFFAOYSA-N
MW444.03 g/mol
LogP5.67
Rot. Bonds4

About 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 3316135) has the molecular formula C22H22ClN3OS2 and a molecular weight of 444.03 g/mol. Its IUPAC name is 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID3316135
Molecular FormulaC22H22ClN3OS2
Molecular Weight444.03 g/mol
Exact Mass443.09
IUPAC Name3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClN3OS2/c23-19-17-6-2-3-7-18(17)29-20(19)21(27)25-22(28)24-16-10-8-15(9-11-16)14-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-14H2,(H2,24,25,27,28)
InChIKeyYOMAQEIFTGCJNW-UHFFFAOYSA-N
XLogP5.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.03
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46410670
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17194977
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 3316135) is 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YOMAQEIFTGCJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS2/c23-19-17-6-2-3-7-18(17)29-20(19)21(27)25-22(28)24-16-10-8-15(9-11-16)14-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-14H2,(H2,24,25,27,28).
What are the key properties of 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 444.03 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3316135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).