3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C14H16ClN3O2S — CID 99841302

IUPAC3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCOc1cc(NC(=O)N(C)Cc2cnc(C)s2)ccc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-9-16-7-11(21-9)8-18(2)14(19)17-10-4-5-12(15)13(6-10)20-3/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyINMHKFDWHGMCIO-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.78
Rot. Bonds4

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

3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 99841302) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID99841302
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCOc1cc(NC(=O)N(C)Cc2cnc(C)s2)ccc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-9-16-7-11(21-9)8-18(2)14(19)17-10-4-5-12(15)13(6-10)20-3/h4-7H,8H2,1-3H3,(H,17,19)
InChIKeyINMHKFDWHGMCIO-UHFFFAOYSA-N
XLogP3.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 99841302) is 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is COc1cc(NC(=O)N(C)Cc2cnc(C)s2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is INMHKFDWHGMCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-9-16-7-11(21-9)8-18(2)14(19)17-10-4-5-12(15)13(6-10)20-3/h4-7H,8H2,1-3H3,(H,17,19).
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 325.82 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 99841302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).