3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea

C18H20ClN3O3S — CID 171407369

IUPAC3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N(CCO)CCO)n1
InChIInChI=1S/C18H20ClN3O3S/c1-3-18(2,13-4-6-14(19)7-5-13)15-12-26-16(20-15)21-17(25)22(8-10-23)9-11-24/h1,4-7,12,23-24H,8-11H2,2H3,(H,20,21,25)
InChIKeyFBJZLSGLSKTRIR-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.55
Rot. Bonds7

About 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea

3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea (PubChem CID 171407369) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea
PubChem CID171407369
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N(CCO)CCO)n1
InChIInChI=1S/C18H20ClN3O3S/c1-3-18(2,13-4-6-14(19)7-5-13)15-12-26-16(20-15)21-17(25)22(8-10-23)9-11-24/h1,4-7,12,23-24H,8-11H2,2H3,(H,20,21,25)
InChIKeyFBJZLSGLSKTRIR-UHFFFAOYSA-N
XLogP2.55
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea?
The IUPAC name of 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea (CID 171407369) is 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea?
The canonical SMILES for 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea is C#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N(CCO)CCO)n1.
What is the InChIKey of 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea?
The InChIKey is FBJZLSGLSKTRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-3-18(2,13-4-6-14(19)7-5-13)15-12-26-16(20-15)21-17(25)22(8-10-23)9-11-24/h1,4-7,12,23-24H,8-11H2,2H3,(H,20,21,25).
What are the key properties of 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea?
3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea has a molecular weight of 393.90 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-1,1-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 171407369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).