1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea

C21H25N7O2S — CID 52944578

IUPAC1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea
SMILESO=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H25N7O2S/c29-19(22-14-7-11-17-9-3-1-4-10-17)24-20(30)23-15-8-16-31-21-25-26-27-28(21)18-12-5-2-6-13-18/h1-6,9-10,12-13H,7-8,11,14-16H2,(H3,22,23,24,29,30)
InChIKeyOOIBYINKUKPYAY-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.79
Rot. Bonds10

About 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea

1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea (PubChem CID 52944578) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea
PubChem CID52944578
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea
SMILESO=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCCCc1ccccc1
InChIInChI=1S/C21H25N7O2S/c29-19(22-14-7-11-17-9-3-1-4-10-17)24-20(30)23-15-8-16-31-21-25-26-27-28(21)18-12-5-2-6-13-18/h1-6,9-10,12-13H,7-8,11,14-16H2,(H3,22,23,24,29,30)
InChIKeyOOIBYINKUKPYAY-UHFFFAOYSA-N
XLogP2.79
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea (CID 52944578) is 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea is O=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
The InChIKey is OOIBYINKUKPYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c29-19(22-14-7-11-17-9-3-1-4-10-17)24-20(30)23-15-8-16-31-21-25-26-27-28(21)18-12-5-2-6-13-18/h1-6,9-10,12-13H,7-8,11,14-16H2,(H3,22,23,24,29,30).
What are the key properties of 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea has a molecular weight of 439.55 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea is sourced from PubChem (CID 52944578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).