1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea

C15H16N4O3S2 — CID 72885859

IUPAC1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea
SMILESCc1nnc(SCCCNC(=O)Nc2ccc3c(c2)C(=O)OC3)s1
InChIInChI=1S/C15H16N4O3S2/c1-9-18-19-15(24-9)23-6-2-5-16-14(21)17-11-4-3-10-8-22-13(20)12(10)7-11/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,21)
InChIKeyRTULZTVZNQVYIK-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea

1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea (PubChem CID 72885859) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea.

Molecular Properties

Compound Name1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea
PubChem CID72885859
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea
SMILESCc1nnc(SCCCNC(=O)Nc2ccc3c(c2)C(=O)OC3)s1
InChIInChI=1S/C15H16N4O3S2/c1-9-18-19-15(24-9)23-6-2-5-16-14(21)17-11-4-3-10-8-22-13(20)12(10)7-11/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,21)
InChIKeyRTULZTVZNQVYIK-UHFFFAOYSA-N
XLogP2.82
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The IUPAC name of 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea (CID 72885859) is 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea.
What is the SMILES notation for 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The canonical SMILES for 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea is Cc1nnc(SCCCNC(=O)Nc2ccc3c(c2)C(=O)OC3)s1.
What is the InChIKey of 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
The InChIKey is RTULZTVZNQVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-9-18-19-15(24-9)23-6-2-5-16-14(21)17-11-4-3-10-8-22-13(20)12(10)7-11/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,21).
What are the key properties of 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea?
1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea has a molecular weight of 364.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-(3-oxo-1H-2-benzofuran-5-yl)urea is sourced from PubChem (CID 72885859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).