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

C25H23N5O3S — CID 3300425

IUPACN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C25H23N5O3S/c1-2-3-4-16-5-9-19(10-6-16)30-28-20-11-8-18(14-21(20)29-30)26-25(34)27-24(31)17-7-12-22-23(13-17)33-15-32-22/h5-14H,2-4,15H2,1H3,(H2,26,27,31,34)
InChIKeyANLRNXHNTXLGIB-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.62
Rot. Bonds6

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

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3300425) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3300425
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIInChI=1S/C25H23N5O3S/c1-2-3-4-16-5-9-19(10-6-16)30-28-20-11-8-18(14-21(20)29-30)26-25(34)27-24(31)17-7-12-22-23(13-17)33-15-32-22/h5-14H,2-4,15H2,1H3,(H2,26,27,31,34)
InChIKeyANLRNXHNTXLGIB-UHFFFAOYSA-N
XLogP4.62
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3886890
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-chlorobutanamide
CID 4512212
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3256743
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3300425) is N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is CCCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ANLRNXHNTXLGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-3-4-16-5-9-19(10-6-16)30-28-20-11-8-18(14-21(20)29-30)26-25(34)27-24(31)17-7-12-22-23(13-17)33-15-32-22/h5-14H,2-4,15H2,1H3,(H2,26,27,31,34).
What are the key properties of N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3300425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).