2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide

C22H19N5OS — CID 3470943

IUPAC2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)c(C)c1
InChIInChI=1S/C22H19N5OS/c1-14-8-10-18(15(2)12-14)21(28)24-22(29)23-16-9-11-19-20(13-16)26-27(25-19)17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,23,24,28,29)
InChIKeyXHVCFSHVXZHPPU-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.16
Rot. Bonds3

About 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide

2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide (PubChem CID 3470943) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
PubChem CID3470943
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)c(C)c1
InChIInChI=1S/C22H19N5OS/c1-14-8-10-18(15(2)12-14)21(28)24-22(29)23-16-9-11-19-20(13-16)26-27(25-19)17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,23,24,28,29)
InChIKeyXHVCFSHVXZHPPU-UHFFFAOYSA-N
XLogP4.16
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 1339443
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 17099668
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113608
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2,4-dimethylbenzamide
CID 1395606
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,4-dimethylbenzamide
CID 1397277
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
2-(4-methoxyphenoxy)-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]acetamide
CID 1048153

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide (CID 3470943) is 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
The InChIKey is XHVCFSHVXZHPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14-8-10-18(15(2)12-14)21(28)24-22(29)23-16-9-11-19-20(13-16)26-27(25-19)17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,23,24,28,29).
What are the key properties of 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide?
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide has a molecular weight of 401.50 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3470943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).