1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C16H12Cl2N4OS — CID 87405986

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H12Cl2N4OS/c17-12-2-1-11(13(18)7-12)8-20-15(23)22-16-21-14(9-24-16)10-3-5-19-6-4-10/h1-7,9H,8H2,(H2,20,21,22,23)
InChIKeyLEPALJQDUNFIBP-UHFFFAOYSA-N
MW379.27 g/mol
LogP4.83
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405986) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405986
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H12Cl2N4OS/c17-12-2-1-11(13(18)7-12)8-20-15(23)22-16-21-14(9-24-16)10-3-5-19-6-4-10/h1-7,9H,8H2,(H2,20,21,22,23)
InChIKeyLEPALJQDUNFIBP-UHFFFAOYSA-N
XLogP4.83
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405986) is 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is O=C(NCc1ccc(Cl)cc1Cl)Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is LEPALJQDUNFIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c17-12-2-1-11(13(18)7-12)8-20-15(23)22-16-21-14(9-24-16)10-3-5-19-6-4-10/h1-7,9H,8H2,(H2,20,21,22,23).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 379.27 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).