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

C17H15Cl2N7O2S — CID 22302744

IUPAC1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(N(NC(=O)Cn2nnc(-c3cccc(Cl)c3Cl)n2)C(N)=S)cc1
InChIInChI=1S/C17H15Cl2N7O2S/c1-28-11-7-5-10(6-8-11)26(17(20)29)22-14(27)9-25-23-16(21-24-25)12-3-2-4-13(18)15(12)19/h2-8H,9H2,1H3,(H2,20,29)(H,22,27)
InChIKeyQENUCRSHYLZFSP-UHFFFAOYSA-N
MW452.33 g/mol
LogP2.44
Rot. Bonds5

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

1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea (PubChem CID 22302744) has the molecular formula C17H15Cl2N7O2S and a molecular weight of 452.33 g/mol. Its IUPAC name is 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea
PubChem CID22302744
Molecular FormulaC17H15Cl2N7O2S
Molecular Weight452.33 g/mol
Exact Mass451.04
IUPAC Name1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(N(NC(=O)Cn2nnc(-c3cccc(Cl)c3Cl)n2)C(N)=S)cc1
InChIInChI=1S/C17H15Cl2N7O2S/c1-28-11-7-5-10(6-8-11)26(17(20)29)22-14(27)9-25-23-16(21-24-25)12-3-2-4-13(18)15(12)19/h2-8H,9H2,1H3,(H2,20,29)(H,22,27)
InChIKeyQENUCRSHYLZFSP-UHFFFAOYSA-N
XLogP2.44
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
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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Related Compounds

2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2127162
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7634948
N-[(2S)-butan-2-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 7634924
ethyl 3-(4-methoxyphenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5296511
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8588061
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4810024
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-methyl-N-phenylacetamide
CID 4810015
2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1465884
N-(4-methoxyphenyl)-2-[5-[2-[(2-phenoxyacetyl)amino]phenyl]tetrazol-2-yl]acetamide
CID 1463830
4-methoxy-N-[2-[2-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1463805
N-[2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]tetrazol-5-yl]phenyl]butanamide
CID 1463735
N-(2-methoxyphenyl)-2-[5-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]tetrazol-2-yl]acetamide
CID 1463756

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea (CID 22302744) is 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea is COc1ccc(N(NC(=O)Cn2nnc(-c3cccc(Cl)c3Cl)n2)C(N)=S)cc1.
What is the InChIKey of 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea?
The InChIKey is QENUCRSHYLZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N7O2S/c1-28-11-7-5-10(6-8-11)26(17(20)29)22-14(27)9-25-23-16(21-24-25)12-3-2-4-13(18)15(12)19/h2-8H,9H2,1H3,(H2,20,29)(H,22,27).
What are the key properties of 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea?
1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea has a molecular weight of 452.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-(2,3-dichlorophenyl)tetrazol-2-yl]acetyl]amino]-1-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 22302744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).