3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C23H21N5O3S — CID 1276112

IUPAC3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c1
InChIInChI=1S/C23H21N5O3S/c1-14-4-7-17(8-5-14)28-26-20-9-6-16(12-21(20)27-28)24-23(32)25-22(29)15-10-18(30-2)13-19(11-15)31-3/h4-13H,1-3H3,(H2,24,25,29,32)
InChIKeyASYWUEIVXOLUOF-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.87
Rot. Bonds5

About 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide

3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 1276112) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID1276112
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c1
InChIInChI=1S/C23H21N5O3S/c1-14-4-7-17(8-5-14)28-26-20-9-6-16(12-21(20)27-28)24-23(32)25-22(29)15-10-18(30-2)13-19(11-15)31-3/h4-13H,1-3H3,(H2,24,25,29,32)
InChIKeyASYWUEIVXOLUOF-UHFFFAOYSA-N
XLogP3.87
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.87
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-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 17099668
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-propan-2-yloxybenzamide
CID 17219724
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 1339443
3-butoxy-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3293171
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 3470943
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 1276112) is 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is ASYWUEIVXOLUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14-4-7-17(8-5-14)28-26-20-9-6-16(12-21(20)27-28)24-23(32)25-22(29)15-10-18(30-2)13-19(11-15)31-3/h4-13H,1-3H3,(H2,24,25,29,32).
What are the key properties of 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 447.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1276112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).