1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea

C25H24N4O2S — CID 155541084

IUPAC1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea
SMILESCOc1ccc(C(N)c2csc(NC(=O)NC(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C25H24N4O2S/c1-31-20-14-12-17(13-15-20)22(26)21-16-32-25(27-21)29-24(30)28-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,22-23H,26H2,1H3,(H2,27,28,29,30)
InChIKeyMJNGKJJIZWXCNF-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.11
Rot. Bonds7

About 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea

1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea (PubChem CID 155541084) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea.

Molecular Properties

Compound Name1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea
PubChem CID155541084
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea
SMILESCOc1ccc(C(N)c2csc(NC(=O)NC(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C25H24N4O2S/c1-31-20-14-12-17(13-15-20)22(26)21-16-32-25(27-21)29-24(30)28-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,22-23H,26H2,1H3,(H2,27,28,29,30)
InChIKeyMJNGKJJIZWXCNF-UHFFFAOYSA-N
XLogP5.11
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea?
The IUPAC name of 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea (CID 155541084) is 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea.
What is the SMILES notation for 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea?
The canonical SMILES for 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea is COc1ccc(C(N)c2csc(NC(=O)NC(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea?
The InChIKey is MJNGKJJIZWXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-31-20-14-12-17(13-15-20)22(26)21-16-32-25(27-21)29-24(30)28-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,22-23H,26H2,1H3,(H2,27,28,29,30).
What are the key properties of 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea?
1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea has a molecular weight of 444.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-benzhydrylurea is sourced from PubChem (CID 155541084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).