1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea

C10H13N3O2S — CID 970242

IUPAC1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C10H13N3O2S/c1-11-10(16)13-12-9(15)6-7-2-4-8(14)5-3-7/h2-5,14H,6H2,1H3,(H,12,15)(H2,11,13,16)
InChIKeyYBSZTRGZOFGVRW-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.06
Rot. Bonds2

About 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea

1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea (PubChem CID 970242) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea
PubChem CID970242
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C10H13N3O2S/c1-11-10(16)13-12-9(15)6-7-2-4-8(14)5-3-7/h2-5,14H,6H2,1H3,(H,12,15)(H2,11,13,16)
InChIKeyYBSZTRGZOFGVRW-UHFFFAOYSA-N
XLogP0.06
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea (CID 970242) is 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)Cc1ccc(O)cc1.
What is the InChIKey of 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea?
The InChIKey is YBSZTRGZOFGVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-11-10(16)13-12-9(15)6-7-2-4-8(14)5-3-7/h2-5,14H,6H2,1H3,(H,12,15)(H2,11,13,16).
What are the key properties of 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea?
1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea has a molecular weight of 239.30 g/mol, XLogP of 0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 970242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).