1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea

C9H17N3O4S3 — CID 3737667

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea
SMILESO=S1(=O)CCC(NNC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H17N3O4S3/c13-18(14)3-1-7(5-18)10-9(17)12-11-8-2-4-19(15,16)6-8/h7-8,11H,1-6H2,(H2,10,12,17)
InChIKeyVDNOSIVUSRWVGX-UHFFFAOYSA-N
MW327.45 g/mol
LogP-1.67
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea (PubChem CID 3737667) has the molecular formula C9H17N3O4S3 and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea
PubChem CID3737667
Molecular FormulaC9H17N3O4S3
Molecular Weight327.45 g/mol
Exact Mass327.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea
SMILESO=S1(=O)CCC(NNC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H17N3O4S3/c13-18(14)3-1-7(5-18)10-9(17)12-11-8-2-4-19(15,16)6-8/h7-8,11H,1-6H2,(H2,10,12,17)
InChIKeyVDNOSIVUSRWVGX-UHFFFAOYSA-N
XLogP-1.67
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
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

N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 2772058
3-({[(Dimethylamino)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3768842
1,3-Bis(1,1-dioxidotetrahydrothiophen-3-yl)thiourea
CID 2831203
1-(Dimethylamino)-1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 16275932
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 1380509
1,3-bis[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 1380510
1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7058882
1-amino-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7058883
1-(dimethylamino)-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7178352
1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7178355
1,3-bis[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7178561
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
CID 8902636

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea (CID 3737667) is 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea is O=S1(=O)CCC(NNC(=S)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea?
The InChIKey is VDNOSIVUSRWVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S3/c13-18(14)3-1-7(5-18)10-9(17)12-11-8-2-4-19(15,16)6-8/h7-8,11H,1-6H2,(H2,10,12,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea?
1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea has a molecular weight of 327.45 g/mol, XLogP of -1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)amino]thiourea is sourced from PubChem (CID 3737667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).