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

C11H19N3O4S3 — CID 3785103

IUPAC1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C)N(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O4S3/c1-13(2)14(10-4-6-21(17,18)8-10)11(19)12-9-3-5-20(15,16)7-9/h3,10H,4-8H2,1-2H3,(H,12,19)
InChIKeyLDFWRCSLEGHULV-UHFFFAOYSA-N
MW353.49 g/mol
LogP-0.86
Rot. Bonds3

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

1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3785103) has the molecular formula C11H19N3O4S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID3785103
Molecular FormulaC11H19N3O4S3
Molecular Weight353.49 g/mol
Exact Mass353.05
IUPAC Name1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C)N(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O4S3/c1-13(2)14(10-4-6-21(17,18)8-10)11(19)12-9-3-5-20(15,16)7-9/h3,10H,4-8H2,1-2H3,(H,12,19)
InChIKeyLDFWRCSLEGHULV-UHFFFAOYSA-N
XLogP-0.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-{(Dimethylamino)[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3703266
1-[(2R)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 2044968
1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 2044969
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
CID 3654188
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
CID 3654545
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3845358
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 4585033
1-(1,1-Dioxothiolan-3-yl)-1-ethyl-3-(3-ethylsulfonylprop-1-en-2-yl)thiourea
CID 18876419
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 40481422
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 40481423

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea (CID 3785103) is 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea is CN(C)N(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is LDFWRCSLEGHULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S3/c1-13(2)14(10-4-6-21(17,18)8-10)11(19)12-9-3-5-20(15,16)7-9/h3,10H,4-8H2,1-2H3,(H,12,19).
What are the key properties of 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 353.49 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3785103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).