1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea

C18H18N4OS — CID 18323029

IUPAC1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea
SMILESCc1nc(NC(=O)NCc2ccccc2)sc1-c1cccc(N)c1
InChIInChI=1S/C18H18N4OS/c1-12-16(14-8-5-9-15(19)10-14)24-18(21-12)22-17(23)20-11-13-6-3-2-4-7-13/h2-10H,11,19H2,1H3,(H2,20,21,22,23)
InChIKeyZTTOLMMWPFRFBL-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.02
Rot. Bonds4

About 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea

1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea (PubChem CID 18323029) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea.

Molecular Properties

Compound Name1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea
PubChem CID18323029
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea
SMILESCc1nc(NC(=O)NCc2ccccc2)sc1-c1cccc(N)c1
InChIInChI=1S/C18H18N4OS/c1-12-16(14-8-5-9-15(19)10-14)24-18(21-12)22-17(23)20-11-13-6-3-2-4-7-13/h2-10H,11,19H2,1H3,(H2,20,21,22,23)
InChIKeyZTTOLMMWPFRFBL-UHFFFAOYSA-N
XLogP4.02
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea?
The IUPAC name of 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea (CID 18323029) is 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea.
What is the SMILES notation for 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea?
The canonical SMILES for 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea is Cc1nc(NC(=O)NCc2ccccc2)sc1-c1cccc(N)c1.
What is the InChIKey of 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea?
The InChIKey is ZTTOLMMWPFRFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-16(14-8-5-9-15(19)10-14)24-18(21-12)22-17(23)20-11-13-6-3-2-4-7-13/h2-10H,11,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea?
1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea has a molecular weight of 338.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-aminophenyl)-4-methyl-1,3-thiazol-2-yl]-3-benzylurea is sourced from PubChem (CID 18323029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).