N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C26H20Cl3N5OS2 — CID 17316975

IUPACN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C26H20Cl3N5OS2/c1-2-3-4-14-5-8-16(9-6-14)34-32-20-12-18(28)19(13-21(20)33-34)30-26(36)31-25(35)24-23(29)17-10-7-15(27)11-22(17)37-24/h5-13H,2-4H2,1H3,(H2,30,31,35,36)
InChIKeyUHSRGOVINTUWBK-UHFFFAOYSA-N
MW588.97 g/mol
LogP8.06
Rot. Bonds6

About N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 17316975) has the molecular formula C26H20Cl3N5OS2 and a molecular weight of 588.97 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID17316975
Molecular FormulaC26H20Cl3N5OS2
Molecular Weight588.97 g/mol
Exact Mass587.02
IUPAC NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C26H20Cl3N5OS2/c1-2-3-4-14-5-8-16(9-6-14)34-32-20-12-18(28)19(13-21(20)33-34)30-26(36)31-25(35)24-23(29)17-10-7-15(27)11-22(17)37-24/h5-13H,2-4H2,1H3,(H2,30,31,35,36)
InChIKeyUHSRGOVINTUWBK-UHFFFAOYSA-N
XLogP8.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4527188
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17316963
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3534292
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 5175544
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 17316975) is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is UHSRGOVINTUWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N5OS2/c1-2-3-4-14-5-8-16(9-6-14)34-32-20-12-18(28)19(13-21(20)33-34)30-26(36)31-25(35)24-23(29)17-10-7-15(27)11-22(17)37-24/h5-13H,2-4H2,1H3,(H2,30,31,35,36).
What are the key properties of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 588.97 g/mol, XLogP of 8.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17316975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).