1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea

C11H11N3O4S2 — CID 43827987

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NC2=CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H11N3O4S2/c15-14(16)10-3-1-8(2-4-10)12-11(19)13-9-5-6-20(17,18)7-9/h1-5H,6-7H2,(H2,12,13,19)
InChIKeyRWGLOSPQVRACEQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.19
Rot. Bonds3

About 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea (PubChem CID 43827987) has the molecular formula C11H11N3O4S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea
PubChem CID43827987
Molecular FormulaC11H11N3O4S2
Molecular Weight313.36 g/mol
Exact Mass313.02
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NC2=CCS(=O)(=O)C2)cc1
InChIInChI=1S/C11H11N3O4S2/c15-14(16)10-3-1-8(2-4-10)12-11(19)13-9-5-6-20(17,18)7-9/h1-5H,6-7H2,(H2,12,13,19)
InChIKeyRWGLOSPQVRACEQ-UHFFFAOYSA-N
XLogP1.19
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161787
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-nitrophenyl)thiourea
CID 3753811
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea (CID 43827987) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NC2=CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea?
The InChIKey is RWGLOSPQVRACEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S2/c15-14(16)10-3-1-8(2-4-10)12-11(19)13-9-5-6-20(17,18)7-9/h1-5H,6-7H2,(H2,12,13,19).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea has a molecular weight of 313.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 43827987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).