1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea

C7H15N3O2S2 — CID 3768842

IUPAC1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9,13)
InChIKeySKOCIOIHCQRNGI-UHFFFAOYSA-N
MW237.35 g/mol
LogP-0.89
Rot. Bonds2

About 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea

1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3768842) has the molecular formula C7H15N3O2S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID3768842
Molecular FormulaC7H15N3O2S2
Molecular Weight237.35 g/mol
Exact Mass237.06
IUPAC Name1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9,13)
InChIKeySKOCIOIHCQRNGI-UHFFFAOYSA-N
XLogP-0.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 5-0.89
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'}

Analyze 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea (CID 3768842) is 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea is CN(C)NC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is SKOCIOIHCQRNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9,13).
What are the key properties of 1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea?
1-(dimethylamino)-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 237.35 g/mol, XLogP of -0.89, 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-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3768842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).