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

C14H16N4O2S2 — CID 118785656

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea
SMILESCc1nnc(SCCNC(=O)Nc2ccc3c(c2)COC3)s1
InChIInChI=1S/C14H16N4O2S2/c1-9-17-18-14(22-9)21-5-4-15-13(19)16-12-3-2-10-7-20-8-11(10)6-12/h2-3,6H,4-5,7-8H2,1H3,(H2,15,16,19)
InChIKeySWIWUFJYMJACGH-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.79
Rot. Bonds5

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

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea (PubChem CID 118785656) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea
PubChem CID118785656
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea
SMILESCc1nnc(SCCNC(=O)Nc2ccc3c(c2)COC3)s1
InChIInChI=1S/C14H16N4O2S2/c1-9-17-18-14(22-9)21-5-4-15-13(19)16-12-3-2-10-7-20-8-11(10)6-12/h2-3,6H,4-5,7-8H2,1H3,(H2,15,16,19)
InChIKeySWIWUFJYMJACGH-UHFFFAOYSA-N
XLogP2.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.79
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-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea (CID 118785656) is 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea is Cc1nnc(SCCNC(=O)Nc2ccc3c(c2)COC3)s1.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea?
The InChIKey is SWIWUFJYMJACGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-9-17-18-14(22-9)21-5-4-15-13(19)16-12-3-2-10-7-20-8-11(10)6-12/h2-3,6H,4-5,7-8H2,1H3,(H2,15,16,19).
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea?
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea has a molecular weight of 336.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]urea is sourced from PubChem (CID 118785656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).