N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide

C23H23N5O2S — CID 2192357

IUPACN-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1
InChIInChI=1S/C23H23N5O2S/c1-3-4-6-16-8-10-17(11-9-16)28-26-19-13-15(2)18(14-20(19)27-28)24-23(31)25-22(29)21-7-5-12-30-21/h5,7-14H,3-4,6H2,1-2H3,(H2,24,25,29,31)
InChIKeyMFDSOCHVCZDUOQ-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.79
Rot. Bonds6

About N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide

N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 2192357) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
PubChem CID2192357
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1
InChIInChI=1S/C23H23N5O2S/c1-3-4-6-16-8-10-17(11-9-16)28-26-19-13-15(2)18(14-20(19)27-28)24-23(31)25-22(29)21-7-5-12-30-21/h5,7-14H,3-4,6H2,1-2H3,(H2,24,25,29,31)
InChIKeyMFDSOCHVCZDUOQ-UHFFFAOYSA-N
XLogP4.79
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.79
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

3-Furan-2-yl-N-(2-p-tolyl-2H-benzotriazol-5-yl)-acrylamide
CID 782316
N-[2-(4-ethylphenyl)-2H-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 1334100
(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 1343565
(2E)-3-(furan-2-yl)-N-{[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]carbamothioyl}prop-2-enamide
CID 1343704
N-[2-(3,4-dimethylphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(2-furyl)acrylamide
CID 1365360
Furan-2-carboxylic acid (2-phenyl-2H-benzotriazol-5-yl)-amide
CID 3126582
N-[2-(4-butylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 4584930
N-{[(5-methyl-2,1,3-benzothiadiazol-4-yl)amino]carbonothioyl}-2-furamide
CID 12005203
N-[6-Methyl-2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-YL]-5-phenylfuran-2-carboxamide
CID 15991067
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 738661
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 2871912
N-{2-[4-(diethylamino)phenyl]-6-methyl-2H-benzotriazol-5-yl}furan-2-carboxamide
CID 2210558

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide (CID 2192357) is N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide is CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccco4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is MFDSOCHVCZDUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-3-4-6-16-8-10-17(11-9-16)28-26-19-13-15(2)18(14-20(19)27-28)24-23(31)25-22(29)21-7-5-12-30-21/h5,7-14H,3-4,6H2,1-2H3,(H2,24,25,29,31).
What are the key properties of N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 4.79, 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-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2192357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).