1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

C12H13N5O3S — CID 46248097

IUPAC1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H13N5O3S/c1-2-5-10-15-16-12(21-10)14-11(18)13-8-6-3-4-7-9(8)17(19)20/h3-4,6-7H,2,5H2,1H3,(H2,13,14,16,18)
InChIKeyPTIPDXUSGXESJH-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.04
Rot. Bonds5

About 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 46248097) has the molecular formula C12H13N5O3S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID46248097
Molecular FormulaC12H13N5O3S
Molecular Weight307.33 g/mol
Exact Mass307.07
IUPAC Name1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)Nc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H13N5O3S/c1-2-5-10-15-16-12(21-10)14-11(18)13-8-6-3-4-7-9(8)17(19)20/h3-4,6-7H,2,5H2,1H3,(H2,13,14,16,18)
InChIKeyPTIPDXUSGXESJH-UHFFFAOYSA-N
XLogP3.04
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 46248097) is 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)Nc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is PTIPDXUSGXESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-5-10-15-16-12(21-10)14-11(18)13-8-6-3-4-7-9(8)17(19)20/h3-4,6-7H,2,5H2,1H3,(H2,13,14,16,18).
What are the key properties of 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 307.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 46248097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).