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

C13H22N2O4S3 — CID 3760327

IUPAC1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
SMILESCCCCN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S3/c1-2-3-6-15(12-5-8-22(18,19)10-12)13(20)14-11-4-7-21(16,17)9-11/h4,12H,2-3,5-10H2,1H3,(H,14,20)
InChIKeyZMBLUMIOGNACGH-UHFFFAOYSA-N
MW366.53 g/mol
LogP0.46
Rot. Bonds5

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

1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3760327) has the molecular formula C13H22N2O4S3 and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID3760327
Molecular FormulaC13H22N2O4S3
Molecular Weight366.53 g/mol
Exact Mass366.07
IUPAC Name1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
SMILESCCCCN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S3/c1-2-3-6-15(12-5-8-22(18,19)10-12)13(20)14-11-4-7-21(16,17)9-11/h4,12H,2-3,5-10H2,1H3,(H,14,20)
InChIKeyZMBLUMIOGNACGH-UHFFFAOYSA-N
XLogP0.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 50.46
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-Cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
CID 5102303
3-{Butyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3619233
1-butyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 1994183
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
1-Butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3370256
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)thiourea
CID 3756827
1-Butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3780631
1-(Dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3785103

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea (CID 3760327) is 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea is CCCCN(C(=S)NC1=CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is ZMBLUMIOGNACGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S3/c1-2-3-6-15(12-5-8-22(18,19)10-12)13(20)14-11-4-7-21(16,17)9-11/h4,12H,2-3,5-10H2,1H3,(H,14,20).
What are the key properties of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 366.53 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3760327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).