1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea

C18H19N7O2S — CID 12680156

IUPAC1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(-c2nnn(CC(=O)NNC(=S)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C18H19N7O2S/c1-12-5-3-4-6-15(12)19-18(28)22-20-16(26)11-25-23-17(21-24-25)13-7-9-14(27-2)10-8-13/h3-10H,11H2,1-2H3,(H,20,26)(H2,19,22,28)
InChIKeyZNVKLZUFIRKPHU-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.67
Rot. Bonds5

About 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea

1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea (PubChem CID 12680156) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea
PubChem CID12680156
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea
SMILESCOc1ccc(-c2nnn(CC(=O)NNC(=S)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C18H19N7O2S/c1-12-5-3-4-6-15(12)19-18(28)22-20-16(26)11-25-23-17(21-24-25)13-7-9-14(27-2)10-8-13/h3-10H,11H2,1-2H3,(H,20,26)(H2,19,22,28)
InChIKeyZNVKLZUFIRKPHU-UHFFFAOYSA-N
XLogP1.67
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea (CID 12680156) is 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea is COc1ccc(-c2nnn(CC(=O)NNC(=S)Nc3ccccc3C)n2)cc1.
What is the InChIKey of 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea?
The InChIKey is ZNVKLZUFIRKPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-12-5-3-4-6-15(12)19-18(28)22-20-16(26)11-25-23-17(21-24-25)13-7-9-14(27-2)10-8-13/h3-10H,11H2,1-2H3,(H,20,26)(H2,19,22,28).
What are the key properties of 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea?
1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea has a molecular weight of 397.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 12680156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).