1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea

C16H17N3O4S — CID 972229

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea
SMILESCCc1c(C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)csc1C
InChIInChI=1S/C16H17N3O4S/c1-3-11-9(2)24-7-12(11)15(20)18-19-16(21)17-10-4-5-13-14(6-10)23-8-22-13/h4-7H,3,8H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyFHBXNJICPJYFKE-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.81
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea

1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea (PubChem CID 972229) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea
PubChem CID972229
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea
SMILESCCc1c(C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)csc1C
InChIInChI=1S/C16H17N3O4S/c1-3-11-9(2)24-7-12(11)15(20)18-19-16(21)17-10-4-5-13-14(6-10)23-8-22-13/h4-7H,3,8H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyFHBXNJICPJYFKE-UHFFFAOYSA-N
XLogP2.81
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea (CID 972229) is 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea is CCc1c(C(=O)NNC(=O)Nc2ccc3c(c2)OCO3)csc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea?
The InChIKey is FHBXNJICPJYFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-11-9(2)24-7-12(11)15(20)18-19-16(21)17-10-4-5-13-14(6-10)23-8-22-13/h4-7H,3,8H2,1-2H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea?
1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea has a molecular weight of 347.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]urea is sourced from PubChem (CID 972229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).