1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea

C11H13N3O2S2 — CID 102566877

IUPAC1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)NNc2ccccc2)C1
InChIInChI=1S/C11H13N3O2S2/c15-18(16)7-6-10(8-18)12-11(17)14-13-9-4-2-1-3-5-9/h1-7,10,13H,8H2,(H2,12,14,17)
InChIKeyCVWLJLLOOUCQFC-UHFFFAOYSA-N
MW283.38 g/mol
LogP0.79
Rot. Bonds3

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

1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (PubChem CID 102566877) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
PubChem CID102566877
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)NNc2ccccc2)C1
InChIInChI=1S/C11H13N3O2S2/c15-18(16)7-6-10(8-18)12-11(17)14-13-9-4-2-1-3-5-9/h1-7,10,13H,8H2,(H2,12,14,17)
InChIKeyCVWLJLLOOUCQFC-UHFFFAOYSA-N
XLogP0.79
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
CID 43827942
1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566915
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000353
3-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]phenol
CID 2332882
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
CID 3640731
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 81322778
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 43828485
O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 102567003
1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 43828131
2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331133
O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 43827766

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (CID 102566877) is 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is O=S1(=O)C=CC(NC(=S)NNc2ccccc2)C1.
What is the InChIKey of 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The InChIKey is CVWLJLLOOUCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c15-18(16)7-6-10(8-18)12-11(17)14-13-9-4-2-1-3-5-9/h1-7,10,13H,8H2,(H2,12,14,17).
What are the key properties of 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea has a molecular weight of 283.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 102566877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).