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

C13H22N2O4S3 — CID 3654188

IUPAC3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
SMILESCC(C)CN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S3/c1-10(2)7-15(12-4-6-22(18,19)9-12)13(20)14-11-3-5-21(16,17)8-11/h3,10,12H,4-9H2,1-2H3,(H,14,20)
InChIKeyPXCNICCZGKQEJZ-UHFFFAOYSA-N
MW366.53 g/mol
LogP0.32
Rot. Bonds4

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

3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea (PubChem CID 3654188) has the molecular formula C13H22N2O4S3 and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
PubChem CID3654188
Molecular FormulaC13H22N2O4S3
Molecular Weight366.53 g/mol
Exact Mass366.07
IUPAC Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
SMILESCC(C)CN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S3/c1-10(2)7-15(12-4-6-22(18,19)9-12)13(20)14-11-3-5-21(16,17)8-11/h3,10,12H,4-9H2,1-2H3,(H,14,20)
InChIKeyPXCNICCZGKQEJZ-UHFFFAOYSA-N
XLogP0.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-ethylthiourea
CID 3654545
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1-(Dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3785103
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3845358
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 4204062
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-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea
CID 43827722
1,1-Dibutyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828291

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
The IUPAC name of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea (CID 3654188) is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea.
What is the SMILES notation for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
The canonical SMILES for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea is CC(C)CN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
The InChIKey is PXCNICCZGKQEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S3/c1-10(2)7-15(12-4-6-22(18,19)9-12)13(20)14-11-3-5-21(16,17)8-11/h3,10,12H,4-9H2,1-2H3,(H,14,20).
What are the key properties of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea?
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea has a molecular weight of 366.53 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea is sourced from PubChem (CID 3654188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).