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

C19H21N7O2S — CID 52942647

IUPAC1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea
SMILESO=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H21N7O2S/c27-17(22-18(28)21-14-15-8-3-1-4-9-15)20-12-7-13-29-19-23-24-25-26(19)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H3,20,21,22,27,28)
InChIKeySEGZGSDSNKFBGT-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.35
Rot. Bonds8

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

1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea (PubChem CID 52942647) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea
PubChem CID52942647
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea
SMILESO=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H21N7O2S/c27-17(22-18(28)21-14-15-8-3-1-4-9-15)20-12-7-13-29-19-23-24-25-26(19)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H3,20,21,22,27,28)
InChIKeySEGZGSDSNKFBGT-UHFFFAOYSA-N
XLogP2.35
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.35
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-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
The IUPAC name of 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea (CID 52942647) is 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
The canonical SMILES for 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea is O=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
The InChIKey is SEGZGSDSNKFBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c27-17(22-18(28)21-14-15-8-3-1-4-9-15)20-12-7-13-29-19-23-24-25-26(19)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H3,20,21,22,27,28).
What are the key properties of 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea?
1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea has a molecular weight of 411.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropylcarbamoyl]urea is sourced from PubChem (CID 52942647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).