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

C14H16ClN3O2S — CID 51084048

IUPAC1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCC(O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C14H16ClN3O2S/c1-9-18-12(8-21-9)6-16-14(20)17-7-13(19)10-3-2-4-11(15)5-10/h2-5,8,13,19H,6-7H2,1H3,(H2,16,17,20)
InChIKeyJXKKTUJRYKVIJQ-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.64
Rot. Bonds5

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

1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 51084048) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID51084048
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)NCC(O)c2cccc(Cl)c2)cs1
InChIInChI=1S/C14H16ClN3O2S/c1-9-18-12(8-21-9)6-16-14(20)17-7-13(19)10-3-2-4-11(15)5-10/h2-5,8,13,19H,6-7H2,1H3,(H2,16,17,20)
InChIKeyJXKKTUJRYKVIJQ-UHFFFAOYSA-N
XLogP2.64
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 51084048) is 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CNC(=O)NCC(O)c2cccc(Cl)c2)cs1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is JXKKTUJRYKVIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-9-18-12(8-21-9)6-16-14(20)17-7-13(19)10-3-2-4-11(15)5-10/h2-5,8,13,19H,6-7H2,1H3,(H2,16,17,20).
What are the key properties of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 325.82 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 51084048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).