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

C12H14N2O3S2 — CID 3810935

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H14N2O3S2/c1-17-11-4-2-9(3-5-11)13-12(18)14-10-6-7-19(15,16)8-10/h2-7,10H,8H2,1H3,(H2,13,14,18)
InChIKeyCROWLXJUCKEZAC-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.29
Rot. Bonds3

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

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea (PubChem CID 3810935) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
PubChem CID3810935
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H14N2O3S2/c1-17-11-4-2-9(3-5-11)13-12(18)14-10-6-7-19(15,16)8-10/h2-7,10H,8H2,1H3,(H2,13,14,18)
InChIKeyCROWLXJUCKEZAC-UHFFFAOYSA-N
XLogP1.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)urea
CID 43827955
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
CID 43827942
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1382298
1-(4-chlorophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 3408901
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
CID 8684393
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
CID 97444335
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea (CID 3810935) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NC2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is CROWLXJUCKEZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-17-11-4-2-9(3-5-11)13-12(18)14-10-6-7-19(15,16)8-10/h2-7,10H,8H2,1H3,(H2,13,14,18).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 298.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 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-methoxyphenyl)thiourea is sourced from PubChem (CID 3810935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).