1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea

C16H19N5O2S — CID 91646788

IUPAC1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)Nc1ccc2c(c1)COC2
InChIInChI=1S/C16H19N5O2S/c22-15(18-13-4-3-11-8-23-9-12(11)7-13)17-5-6-21-14(10-1-2-10)19-20-16(21)24/h3-4,7,10H,1-2,5-6,8-9H2,(H,20,24)(H2,17,18,22)
InChIKeyGATIXQALGQMCLR-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea

1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea (PubChem CID 91646788) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea.

Molecular Properties

Compound Name1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea
PubChem CID91646788
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)Nc1ccc2c(c1)COC2
InChIInChI=1S/C16H19N5O2S/c22-15(18-13-4-3-11-8-23-9-12(11)7-13)17-5-6-21-14(10-1-2-10)19-20-16(21)24/h3-4,7,10H,1-2,5-6,8-9H2,(H,20,24)(H2,17,18,22)
InChIKeyGATIXQALGQMCLR-UHFFFAOYSA-N
XLogP2.67
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea?
The IUPAC name of 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea (CID 91646788) is 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea.
What is the SMILES notation for 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea?
The canonical SMILES for 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea is O=C(NCCn1c(C2CC2)n[nH]c1=S)Nc1ccc2c(c1)COC2.
What is the InChIKey of 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea?
The InChIKey is GATIXQALGQMCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c22-15(18-13-4-3-11-8-23-9-12(11)7-13)17-5-6-21-14(10-1-2-10)19-20-16(21)24/h3-4,7,10H,1-2,5-6,8-9H2,(H,20,24)(H2,17,18,22).
What are the key properties of 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea?
1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea has a molecular weight of 345.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(1,3-dihydro-2-benzofuran-5-yl)urea is sourced from PubChem (CID 91646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).