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

C7H13N3O2S2 — CID 3728563

IUPAC1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESCN(C)NC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C7H13N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h3H,4-5H2,1-2H3,(H2,8,9,13)
InChIKeyTXQOMTQDGSMBPO-UHFFFAOYSA-N
MW235.33 g/mol
LogP-0.76
Rot. Bonds2

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

1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (PubChem CID 3728563) has the molecular formula C7H13N3O2S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
PubChem CID3728563
Molecular FormulaC7H13N3O2S2
Molecular Weight235.33 g/mol
Exact Mass235.04
IUPAC Name1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESCN(C)NC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C7H13N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h3H,4-5H2,1-2H3,(H2,8,9,13)
InChIKeyTXQOMTQDGSMBPO-UHFFFAOYSA-N
XLogP-0.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (CID 3728563) is 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea is CN(C)NC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The InChIKey is TXQOMTQDGSMBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h3H,4-5H2,1-2H3,(H2,8,9,13).
What are the key properties of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea has a molecular weight of 235.33 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 3728563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).