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

C26H21Cl2N5OS2 — CID 4667055

IUPACN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C26H21Cl2N5OS2/c1-2-3-4-15-5-9-18(10-6-15)33-31-20-12-8-17(14-21(20)32-33)29-26(35)30-25(34)24-23(28)19-11-7-16(27)13-22(19)36-24/h5-14H,2-4H2,1H3,(H2,29,30,34,35)
InChIKeyUYEWWKXTFIAYMK-UHFFFAOYSA-N
MW554.53 g/mol
LogP7.41
Rot. Bonds6

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

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 4667055) has the molecular formula C26H21Cl2N5OS2 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID4667055
Molecular FormulaC26H21Cl2N5OS2
Molecular Weight554.53 g/mol
Exact Mass553.06
IUPAC NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C26H21Cl2N5OS2/c1-2-3-4-15-5-9-18(10-6-15)33-31-20-12-8-17(14-21(20)32-33)29-26(35)30-25(34)24-23(28)19-11-7-16(27)13-22(19)36-24/h5-14H,2-4H2,1H3,(H2,29,30,34,35)
InChIKeyUYEWWKXTFIAYMK-UHFFFAOYSA-N
XLogP7.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 57.41
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]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4527188
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3534292
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
CID 4512212
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3300425
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5236999
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 54859766

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 4667055) is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is UYEWWKXTFIAYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5OS2/c1-2-3-4-15-5-9-18(10-6-15)33-31-20-12-8-17(14-21(20)32-33)29-26(35)30-25(34)24-23(28)19-11-7-16(27)13-22(19)36-24/h5-14H,2-4H2,1H3,(H2,29,30,34,35).
What are the key properties of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 7.41, 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)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4667055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).