1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea

C16H22N4O2S — CID 87792427

IUPAC1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ncc(Oc2ccc(N)cc2C)s1
InChIInChI=1S/C16H22N4O2S/c1-4-12(5-2)19-15(21)20-16-18-9-14(23-16)22-13-7-6-11(17)8-10(13)3/h6-9,12H,4-5,17H2,1-3H3,(H2,18,19,20,21)
InChIKeySLENKDSOFHEOCJ-UHFFFAOYSA-N
MW334.45 g/mol
LogP4.14
Rot. Bonds6

About 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea

1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea (PubChem CID 87792427) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea
PubChem CID87792427
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ncc(Oc2ccc(N)cc2C)s1
InChIInChI=1S/C16H22N4O2S/c1-4-12(5-2)19-15(21)20-16-18-9-14(23-16)22-13-7-6-11(17)8-10(13)3/h6-9,12H,4-5,17H2,1-3H3,(H2,18,19,20,21)
InChIKeySLENKDSOFHEOCJ-UHFFFAOYSA-N
XLogP4.14
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea?
The IUPAC name of 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea (CID 87792427) is 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1ncc(Oc2ccc(N)cc2C)s1.
What is the InChIKey of 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea?
The InChIKey is SLENKDSOFHEOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-12(5-2)19-15(21)20-16-18-9-14(23-16)22-13-7-6-11(17)8-10(13)3/h6-9,12H,4-5,17H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea?
1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea has a molecular weight of 334.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-2-methylphenoxy)-1,3-thiazol-2-yl]-3-pentan-3-ylurea is sourced from PubChem (CID 87792427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).