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

C16H20N4O2S2 — CID 97456722

IUPAC1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea
SMILESCc1nnc(SCCCNC(=O)Nc2ccc3c(c2)C[C@@H](C)O3)s1
InChIInChI=1S/C16H20N4O2S2/c1-10-8-12-9-13(4-5-14(12)22-10)18-15(21)17-6-3-7-23-16-20-19-11(2)24-16/h4-5,9-10H,3,6-8H2,1-2H3,(H2,17,18,21)/t10-/m1/s1
InChIKeyYKNWXXLXPADNGV-SNVBAGLBSA-N
MW364.50 g/mol
LogP3.47
Rot. Bonds6

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

1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea (PubChem CID 97456722) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea
PubChem CID97456722
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Name1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea
SMILESCc1nnc(SCCCNC(=O)Nc2ccc3c(c2)C[C@@H](C)O3)s1
InChIInChI=1S/C16H20N4O2S2/c1-10-8-12-9-13(4-5-14(12)22-10)18-15(21)17-6-3-7-23-16-20-19-11(2)24-16/h4-5,9-10H,3,6-8H2,1-2H3,(H2,17,18,21)/t10-/m1/s1
InChIKeyYKNWXXLXPADNGV-SNVBAGLBSA-N
XLogP3.47
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
The IUPAC name of 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea (CID 97456722) is 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea.
What is the SMILES notation for 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
The canonical SMILES for 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea is Cc1nnc(SCCCNC(=O)Nc2ccc3c(c2)C[C@@H](C)O3)s1.
What is the InChIKey of 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
The InChIKey is YKNWXXLXPADNGV-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-10-8-12-9-13(4-5-14(12)22-10)18-15(21)17-6-3-7-23-16-20-19-11(2)24-16/h4-5,9-10H,3,6-8H2,1-2H3,(H2,17,18,21)/t10-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea has a molecular weight of 364.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea is sourced from PubChem (CID 97456722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).