N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C28H22Cl3N5O2S — CID 17316976

IUPACN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C28H22Cl3N5O2S/c1-2-3-4-16-5-8-18(9-6-16)36-34-23-14-21(31)22(15-24(23)35-36)32-28(39)33-27(37)26-12-11-25(38-26)17-7-10-19(29)20(30)13-17/h5-15H,2-4H2,1H3,(H2,32,33,37,39)
InChIKeyVRGMINLQNJKYLV-UHFFFAOYSA-N
MW598.94 g/mol
LogP8.11
Rot. Bonds7

About N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17316976) has the molecular formula C28H22Cl3N5O2S and a molecular weight of 598.94 g/mol. Its IUPAC name is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17316976
Molecular FormulaC28H22Cl3N5O2S
Molecular Weight598.94 g/mol
Exact Mass597.06
IUPAC NameN-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESCCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C28H22Cl3N5O2S/c1-2-3-4-16-5-8-18(9-6-16)36-34-23-14-21(31)22(15-24(23)35-36)32-28(39)33-27(37)26-12-11-25(38-26)17-7-10-19(29)20(30)13-17/h5-15H,2-4H2,1H3,(H2,32,33,37,39)
InChIKeyVRGMINLQNJKYLV-UHFFFAOYSA-N
XLogP8.11
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.94
LogP ≤ 58.11
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)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21171010
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
(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]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308447
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5236999
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318968
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17114167

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17316976) is N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is CCCCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is VRGMINLQNJKYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N5O2S/c1-2-3-4-16-5-8-18(9-6-16)36-34-23-14-21(31)22(15-24(23)35-36)32-28(39)33-27(37)26-12-11-25(38-26)17-7-10-19(29)20(30)13-17/h5-15H,2-4H2,1H3,(H2,32,33,37,39).
What are the key properties of N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 598.94 g/mol, XLogP of 8.11, 7 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]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17316976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).