1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

C11H9ClN4O3S — CID 126601209

IUPAC1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9ClN4O3S/c12-8-3-1-7(2-4-8)5-13-10(17)15-11-14-6-9(20-11)16(18)19/h1-4,6H,5H2,(H2,13,14,15,17)
InChIKeySUOHPOXJQDIFLX-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.03
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 126601209) has the molecular formula C11H9ClN4O3S and a molecular weight of 312.74 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID126601209
Molecular FormulaC11H9ClN4O3S
Molecular Weight312.74 g/mol
Exact Mass312.01
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9ClN4O3S/c12-8-3-1-7(2-4-8)5-13-10(17)15-11-14-6-9(20-11)16(18)19/h1-4,6H,5H2,(H2,13,14,15,17)
InChIKeySUOHPOXJQDIFLX-UHFFFAOYSA-N
XLogP3.03
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.03
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-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 126601209) is 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is O=C(NCc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is SUOHPOXJQDIFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3S/c12-8-3-1-7(2-4-8)5-13-10(17)15-11-14-6-9(20-11)16(18)19/h1-4,6H,5H2,(H2,13,14,15,17).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 312.74 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 126601209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).