N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide

C19H20ClN5O2S — CID 1048335

IUPACN-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)(C)C)cc3n2)cc1Cl
InChIInChI=1S/C19H20ClN5O2S/c1-19(2,3)17(26)22-18(28)21-11-5-7-14-15(9-11)24-25(23-14)12-6-8-16(27-4)13(20)10-12/h5-10H,1-4H3,(H2,21,22,26,28)
InChIKeyVKZZNPPAQHUUTK-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.94
Rot. Bonds3

About N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide

N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 1048335) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID1048335
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC NameN-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)(C)C)cc3n2)cc1Cl
InChIInChI=1S/C19H20ClN5O2S/c1-19(2,3)17(26)22-18(28)21-11-5-7-14-15(9-11)24-25(23-14)12-6-8-16(27-4)13(20)10-12/h5-10H,1-4H3,(H2,21,22,26,28)
InChIKeyVKZZNPPAQHUUTK-UHFFFAOYSA-N
XLogP3.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide (CID 1048335) is N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide is COc1ccc(-n2nc3ccc(NC(=S)NC(=O)C(C)(C)C)cc3n2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is VKZZNPPAQHUUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-19(2,3)17(26)22-18(28)21-11-5-7-14-15(9-11)24-25(23-14)12-6-8-16(27-4)13(20)10-12/h5-10H,1-4H3,(H2,21,22,26,28).
What are the key properties of N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide?
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 417.92 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 1048335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).