1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea

C17H18N6O2S — CID 5298641

IUPAC1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C17H18N6O2S/c1-11-7-8-15(25-10-16(24)19-20-17(26)18-2)14(9-11)23-21-12-5-3-4-6-13(12)22-23/h3-9H,10H2,1-2H3,(H,19,24)(H2,18,20,26)
InChIKeySVZGCMNLSPJVTM-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.23
Rot. Bonds4

About 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea

1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea (PubChem CID 5298641) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea
PubChem CID5298641
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1
InChIInChI=1S/C17H18N6O2S/c1-11-7-8-15(25-10-16(24)19-20-17(26)18-2)14(9-11)23-21-12-5-3-4-6-13(12)22-23/h3-9H,10H2,1-2H3,(H,19,24)(H2,18,20,26)
InChIKeySVZGCMNLSPJVTM-UHFFFAOYSA-N
XLogP1.23
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methylacetamide
CID 91962426
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methoxyacetamide
CID 91962428
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(1,3-thiazol-2-yl)acetamide
CID 71832692
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(6-propyl-1,3-benzodioxol-5-yl)acetamide
CID 17234031
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 16764891
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922707
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate
CID 58625645
2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
CID 126655961
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
3-[[2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]acetyl]amino]-N-methylbenzamide
CID 24582103
[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
CID 872291

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea (CID 5298641) is 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)COc1ccc(C)cc1-n1nc2ccccc2n1.
What is the InChIKey of 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea?
The InChIKey is SVZGCMNLSPJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-11-7-8-15(25-10-16(24)19-20-17(26)18-2)14(9-11)23-21-12-5-3-4-6-13(12)22-23/h3-9H,10H2,1-2H3,(H,19,24)(H2,18,20,26).
What are the key properties of 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea?
1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea has a molecular weight of 370.44 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(benzotriazol-2-yl)-4-methylphenoxy]acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 5298641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).