1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea

C10H6Cl2N4O3S — CID 4151748

IUPAC1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H6Cl2N4O3S/c11-6-2-1-5(3-7(6)12)14-9(17)15-10-13-4-8(20-10)16(18)19/h1-4H,(H2,13,14,15,17)
InChIKeyPQSHNLHSNRWFDA-UHFFFAOYSA-N
MW333.16 g/mol
LogP4.00
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea

1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 4151748) has the molecular formula C10H6Cl2N4O3S and a molecular weight of 333.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID4151748
Molecular FormulaC10H6Cl2N4O3S
Molecular Weight333.16 g/mol
Exact Mass331.95
IUPAC Name1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H6Cl2N4O3S/c11-6-2-1-5(3-7(6)12)14-9(17)15-10-13-4-8(20-10)16(18)19/h1-4H,(H2,13,14,15,17)
InChIKeyPQSHNLHSNRWFDA-UHFFFAOYSA-N
XLogP4.00
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 4151748) is 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is PQSHNLHSNRWFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O3S/c11-6-2-1-5(3-7(6)12)14-9(17)15-10-13-4-8(20-10)16(18)19/h1-4H,(H2,13,14,15,17).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 333.16 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 4151748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).