2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide

C24H21Cl2N5O2S — CID 5124956

IUPAC2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
SMILESCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1
InChIInChI=1S/C24H21Cl2N5O2S/c1-3-15-4-8-18(9-5-15)31-29-20-10-7-17(13-21(20)30-31)27-24(34)28-23(32)14(2)33-22-11-6-16(25)12-19(22)26/h4-14H,3H2,1-2H3,(H2,27,28,32,34)
InChIKeyVVJXTFCDGMQOTQ-UHFFFAOYSA-N
MW514.44 g/mol
LogP5.57
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide (PubChem CID 5124956) has the molecular formula C24H21Cl2N5O2S and a molecular weight of 514.44 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
PubChem CID5124956
Molecular FormulaC24H21Cl2N5O2S
Molecular Weight514.44 g/mol
Exact Mass513.08
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
SMILESCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1
InChIInChI=1S/C24H21Cl2N5O2S/c1-3-15-4-8-18(9-5-15)31-29-20-10-7-17(13-21(20)30-31)27-24(34)28-23(32)14(2)33-22-11-6-16(25)12-19(22)26/h4-14H,3H2,1-2H3,(H2,27,28,32,34)
InChIKeyVVJXTFCDGMQOTQ-UHFFFAOYSA-N
XLogP5.57
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 55.57
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

2-(2,4-dichlorophenoxy)-N-[2-(4-ethylphenyl)benzotriazol-5-yl]propanamide
CID 5032493
(2R)-2-(2,4-dichlorophenoxy)-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]propanamide
CID 29093832
(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide
CID 29093871
2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3993465
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 5175544
2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 17099668
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 17100401
3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 17111009
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
(2R)-2-(2,4-dichlorophenoxy)-N-(3-ethylphenyl)propanamide
CID 874427
(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide
CID 27089115

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide (CID 5124956) is 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide is CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3n2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The InChIKey is VVJXTFCDGMQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2S/c1-3-15-4-8-18(9-5-15)31-29-20-10-7-17(13-21(20)30-31)27-24(34)28-23(32)14(2)33-22-11-6-16(25)12-19(22)26/h4-14H,3H2,1-2H3,(H2,27,28,32,34).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide has a molecular weight of 514.44 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide is sourced from PubChem (CID 5124956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).