1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea

C9H16N2O4S3 — CID 1380510

IUPAC1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESO=S1(=O)CC[C@@H](NC(=S)N[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H16N2O4S3/c12-17(13)3-1-7(5-17)10-9(16)11-8-2-4-18(14,15)6-8/h7-8H,1-6H2,(H2,10,11,16)/t7-,8-/m1/s1
InChIKeyXEFICVPSYOOJMW-HTQZYQBOSA-N
MW312.44 g/mol
LogP-1.18
Rot. Bonds2

About 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea

1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 1380510) has the molecular formula C9H16N2O4S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID1380510
Molecular FormulaC9H16N2O4S3
Molecular Weight312.44 g/mol
Exact Mass312.03
IUPAC Name1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESO=S1(=O)CC[C@@H](NC(=S)N[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H16N2O4S3/c12-17(13)3-1-7(5-17)10-9(16)11-8-2-4-18(14,15)6-8/h7-8H,1-6H2,(H2,10,11,16)/t7-,8-/m1/s1
InChIKeyXEFICVPSYOOJMW-HTQZYQBOSA-N
XLogP-1.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,1-Dioxo-1lambda6-thiolan-3-yl)thiourea
CID 2831200
1,3-Bis(1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 2831203
3-{[(Dimethylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2831206
C12H22N4O4S4
CID 4520621
3-Methyl-3-({[(methylethyl)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3958868
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylthiourea
CID 2831168
3-{[(Butylamino)thioxomethyl]amino}-1-hydroxy-3-methylthiolan-1-one
CID 3703162
1,3-Bis(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831152
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 3619385
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 5116471
1-(Dimethylamino)-1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 16275932
3-[({[(1,1-Dioxidotetrahydrothiophen-3-yl)carbamothioyl]disulfanyl}carbonothioyl)amino]tetrahydrothiophene 1,1-dioxide
CID 3290221

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea (CID 1380510) is 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea is O=S1(=O)CC[C@@H](NC(=S)N[C@@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is XEFICVPSYOOJMW-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16N2O4S3/c12-17(13)3-1-7(5-17)10-9(16)11-8-2-4-18(14,15)6-8/h7-8H,1-6H2,(H2,10,11,16)/t7-,8-/m1/s1.
What are the key properties of 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea?
1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 312.44 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 1380510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).