1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C12H13N3OS2 — CID 3001170

IUPAC1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESOc1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H13N3OS2/c16-10-4-2-1-3-9(10)5-6-13-11(17)15-12-14-7-8-18-12/h1-4,7-8,16H,5-6H2,(H2,13,14,15,17)
InChIKeyPRHAOTURKTZAEQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001170) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001170
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESOc1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C12H13N3OS2/c16-10-4-2-1-3-9(10)5-6-13-11(17)15-12-14-7-8-18-12/h1-4,7-8,16H,5-6H2,(H2,13,14,15,17)
InChIKeyPRHAOTURKTZAEQ-UHFFFAOYSA-N
XLogP2.38
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001170) is 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is Oc1ccccc1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is PRHAOTURKTZAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c16-10-4-2-1-3-9(10)5-6-13-11(17)15-12-14-7-8-18-12/h1-4,7-8,16H,5-6H2,(H2,13,14,15,17).
What are the key properties of 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 279.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).