1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea

C11H12N2O3S2 — CID 43827942

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)Nc2ccc(O)cc2)C1
InChIInChI=1S/C11H12N2O3S2/c14-10-3-1-8(2-4-10)12-11(17)13-9-5-6-18(15,16)7-9/h1-6,9,14H,7H2,(H2,12,13,17)
InChIKeyYVXOEDVUOPOCFY-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.99
Rot. Bonds2

About 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea (PubChem CID 43827942) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
PubChem CID43827942
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)Nc2ccc(O)cc2)C1
InChIInChI=1S/C11H12N2O3S2/c14-10-3-1-8(2-4-10)12-11(17)13-9-5-6-18(15,16)7-9/h1-6,9,14H,7H2,(H2,12,13,17)
InChIKeyYVXOEDVUOPOCFY-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566877
1-(4-chlorophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 3408901
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)urea
CID 43827955
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
CID 3767505
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
CID 3640731
1-cyclohexyl-3-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000352
1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566915
cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
CID 97444335
1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 102566887
3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]phenol
CID 2332882
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-(4-methylphenyl)acetamide
CID 60693984

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea (CID 43827942) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea is O=S1(=O)C=CC(NC(=S)Nc2ccc(O)cc2)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea?
The InChIKey is YVXOEDVUOPOCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c14-10-3-1-8(2-4-10)12-11(17)13-9-5-6-18(15,16)7-9/h1-6,9,14H,7H2,(H2,12,13,17).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea has a molecular weight of 284.36 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea is sourced from PubChem (CID 43827942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).