1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea

C16H28N4O6S5 — CID 18801598

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea
SMILESCC1(NC(=S)NC2CS(=O)(=O)CC2NC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C16H28N4O6S5/c1-15(3-5-29(21,22)9-15)19-13(27)17-11-7-31(25,26)8-12(11)18-14(28)20-16(2)4-6-30(23,24)10-16/h11-12H,3-10H2,1-2H3,(H2,17,19,27)(H2,18,20,28)
InChIKeyVQQPGTULRKRVPH-UHFFFAOYSA-N
MW532.76 g/mol
LogP-1.77
Rot. Bonds4

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 18801598) has the molecular formula C16H28N4O6S5 and a molecular weight of 532.76 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea
PubChem CID18801598
Molecular FormulaC16H28N4O6S5
Molecular Weight532.76 g/mol
Exact Mass532.06
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea
SMILESCC1(NC(=S)NC2CS(=O)(=O)CC2NC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1
InChIInChI=1S/C16H28N4O6S5/c1-15(3-5-29(21,22)9-15)19-13(27)17-11-7-31(25,26)8-12(11)18-14(28)20-16(2)4-6-30(23,24)10-16/h11-12H,3-10H2,1-2H3,(H2,17,19,27)(H2,18,20,28)
InChIKeyVQQPGTULRKRVPH-UHFFFAOYSA-N
XLogP-1.77
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.76
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea (CID 18801598) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea is CC1(NC(=S)NC2CS(=O)(=O)CC2NC(=S)NC2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is VQQPGTULRKRVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6S5/c1-15(3-5-29(21,22)9-15)19-13(27)17-11-7-31(25,26)8-12(11)18-14(28)20-16(2)4-6-30(23,24)10-16/h11-12H,3-10H2,1-2H3,(H2,17,19,27)(H2,18,20,28).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 532.76 g/mol, XLogP of -1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 18801598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).