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

C12H20N2O4S3 — CID 3316245

IUPAC3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
SMILESCCCN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S3/c1-2-5-14(11-4-7-21(17,18)9-11)12(19)13-10-3-6-20(15,16)8-10/h3,11H,2,4-9H2,1H3,(H,13,19)
InChIKeyZEFIMLOGEZIQJP-UHFFFAOYSA-N
MW352.50 g/mol
LogP0.07
Rot. Bonds4

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

3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea (PubChem CID 3316245) has the molecular formula C12H20N2O4S3 and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea.

Molecular Properties

Compound Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
PubChem CID3316245
Molecular FormulaC12H20N2O4S3
Molecular Weight352.50 g/mol
Exact Mass352.06
IUPAC Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
SMILESCCCN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S3/c1-2-5-14(11-4-7-21(17,18)9-11)12(19)13-10-3-6-20(15,16)8-10/h3,11H,2,4-9H2,1H3,(H,13,19)
InChIKeyZEFIMLOGEZIQJP-UHFFFAOYSA-N
XLogP0.07
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 50.07
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-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785446
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785445
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 7178866
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7470368

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-propylthiourea?
The IUPAC name of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea (CID 3316245) is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea.
What is the SMILES notation for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea?
The canonical SMILES for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea is CCCN(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-propylthiourea?
The InChIKey is ZEFIMLOGEZIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S3/c1-2-5-14(11-4-7-21(17,18)9-11)12(19)13-10-3-6-20(15,16)8-10/h3,11H,2,4-9H2,1H3,(H,13,19).
What are the key properties of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea?
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea has a molecular weight of 352.50 g/mol, XLogP of 0.07, 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-propylthiourea is sourced from PubChem (CID 3316245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).