1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea

C19H21N7O4S — CID 21149856

IUPAC1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea
SMILESCOc1ccc(-c2nnn(CC(=O)NNC(=O)NSc3ccccc3C)n2)cc1OC
InChIInChI=1S/C19H21N7O4S/c1-12-6-4-5-7-16(12)31-24-19(28)22-20-17(27)11-26-23-18(21-25-26)13-8-9-14(29-2)15(10-13)30-3/h4-10H,11H2,1-3H3,(H,20,27)(H2,22,24,28)
InChIKeyVGIHMWYYXDDVLP-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.70
Rot. Bonds7

About 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea

1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea (PubChem CID 21149856) has the molecular formula C19H21N7O4S and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea
PubChem CID21149856
Molecular FormulaC19H21N7O4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea
SMILESCOc1ccc(-c2nnn(CC(=O)NNC(=O)NSc3ccccc3C)n2)cc1OC
InChIInChI=1S/C19H21N7O4S/c1-12-6-4-5-7-16(12)31-24-19(28)22-20-17(27)11-26-23-18(21-25-26)13-8-9-14(29-2)15(10-13)30-3/h4-10H,11H2,1-3H3,(H,20,27)(H2,22,24,28)
InChIKeyVGIHMWYYXDDVLP-UHFFFAOYSA-N
XLogP1.70
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
1-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)thiourea
CID 12680156
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
N-(3-chloro-2-methylphenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164687
N-(3-chlorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1164675
2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1169409
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426867
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide
CID 7298641
N-(3-chloro-4-methoxyphenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7634847
5-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)ethyl]tetrazole
CID 52615802
N-(2,5-dimethoxyphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 1169429

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea?
The IUPAC name of 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea (CID 21149856) is 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea?
The canonical SMILES for 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea is COc1ccc(-c2nnn(CC(=O)NNC(=O)NSc3ccccc3C)n2)cc1OC.
What is the InChIKey of 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea?
The InChIKey is VGIHMWYYXDDVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O4S/c1-12-6-4-5-7-16(12)31-24-19(28)22-20-17(27)11-26-23-18(21-25-26)13-8-9-14(29-2)15(10-13)30-3/h4-10H,11H2,1-3H3,(H,20,27)(H2,22,24,28).
What are the key properties of 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea?
1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea has a molecular weight of 443.49 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-3-(2-methylphenyl)sulfanylurea is sourced from PubChem (CID 21149856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).