3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C25H25BrN6OS — CID 21168828

IUPAC3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1
InChIInChI=1S/C25H25BrN6OS/c1-4-31(5-2)19-9-11-20(12-10-19)32-29-22-13-16(3)21(15-23(22)30-32)27-25(34)28-24(33)17-7-6-8-18(26)14-17/h6-15H,4-5H2,1-3H3,(H2,27,28,33,34)
InChIKeyILKNIKFYHDVUAE-UHFFFAOYSA-N
MW537.49 g/mol
LogP5.46
Rot. Bonds6

About 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 21168828) has the molecular formula C25H25BrN6OS and a molecular weight of 537.49 g/mol. Its IUPAC name is 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID21168828
Molecular FormulaC25H25BrN6OS
Molecular Weight537.49 g/mol
Exact Mass536.10
IUPAC Name3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1
InChIInChI=1S/C25H25BrN6OS/c1-4-31(5-2)19-9-11-20(12-10-19)32-29-22-13-16(3)21(15-23(22)30-32)27-25(34)28-24(33)17-7-6-8-18(26)14-17/h6-15H,4-5H2,1-3H3,(H2,27,28,33,34)
InChIKeyILKNIKFYHDVUAE-UHFFFAOYSA-N
XLogP5.46
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21168897
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 21169467
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1348241
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
(E)-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 23097218
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
CID 3681711
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 21168828) is 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(Br)c4)cc3n2)cc1.
What is the InChIKey of 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is ILKNIKFYHDVUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6OS/c1-4-31(5-2)19-9-11-20(12-10-19)32-29-22-13-16(3)21(15-23(22)30-32)27-25(34)28-24(33)17-7-6-8-18(26)14-17/h6-15H,4-5H2,1-3H3,(H2,27,28,33,34).
What are the key properties of 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 537.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 21168828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).