1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea

C11H9Cl2N3OS — CID 110446996

IUPAC1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea
SMILESO=C(NCc1nccs1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(5-9(8)13)16-11(17)15-6-10-14-3-4-18-10/h1-5H,6H2,(H2,15,16,17)
InChIKeyVRQIVXLYZNJTRS-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.77
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea

1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 110446996) has the molecular formula C11H9Cl2N3OS and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea
PubChem CID110446996
Molecular FormulaC11H9Cl2N3OS
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea
SMILESO=C(NCc1nccs1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(5-9(8)13)16-11(17)15-6-10-14-3-4-18-10/h1-5H,6H2,(H2,15,16,17)
InChIKeyVRQIVXLYZNJTRS-UHFFFAOYSA-N
XLogP3.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea (CID 110446996) is 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea is O=C(NCc1nccs1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is VRQIVXLYZNJTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(5-9(8)13)16-11(17)15-6-10-14-3-4-18-10/h1-5H,6H2,(H2,15,16,17).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea?
1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 302.19 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 110446996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).