1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea

C12H22N4O4S4 — CID 4520621

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea
SMILESO=S1(=O)CCC(NC(=S)NCCNC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H22N4O4S4/c17-23(18)5-1-9(7-23)15-11(21)13-3-4-14-12(22)16-10-2-6-24(19,20)8-10/h9-10H,1-8H2,(H2,13,15,21)(H2,14,16,22)
InChIKeyMJLXKAMSPMPDRF-UHFFFAOYSA-N
MW414.60 g/mol
LogP-1.71
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea

1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea (PubChem CID 4520621) has the molecular formula C12H22N4O4S4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea
PubChem CID4520621
Molecular FormulaC12H22N4O4S4
Molecular Weight414.60 g/mol
Exact Mass414.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea
SMILESO=S1(=O)CCC(NC(=S)NCCNC(=S)NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H22N4O4S4/c17-23(18)5-1-9(7-23)15-11(21)13-3-4-14-12(22)16-10-2-6-24(19,20)8-10/h9-10H,1-8H2,(H2,13,15,21)(H2,14,16,22)
InChIKeyMJLXKAMSPMPDRF-UHFFFAOYSA-N
XLogP-1.71
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea (CID 4520621) is 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea is O=S1(=O)CCC(NC(=S)NCCNC(=S)NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea?
The InChIKey is MJLXKAMSPMPDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S4/c17-23(18)5-1-9(7-23)15-11(21)13-3-4-14-12(22)16-10-2-6-24(19,20)8-10/h9-10H,1-8H2,(H2,13,15,21)(H2,14,16,22).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea?
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea has a molecular weight of 414.60 g/mol, XLogP of -1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]ethyl]thiourea is sourced from PubChem (CID 4520621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).