1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C10H20N2O3S2 — CID 115571054

IUPAC1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCOCC(C)NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S2/c1-8(6-15-3)11-9(16)12-10(2)4-5-17(13,14)7-10/h8H,4-7H2,1-3H3,(H2,11,12,16)
InChIKeyFYOJQRYMOPZJAV-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.06
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 115571054) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID115571054
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCOCC(C)NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S2/c1-8(6-15-3)11-9(16)12-10(2)4-5-17(13,14)7-10/h8H,4-7H2,1-3H3,(H2,11,12,16)
InChIKeyFYOJQRYMOPZJAV-UHFFFAOYSA-N
XLogP0.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 115571054) is 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is COCC(C)NC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is FYOJQRYMOPZJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-8(6-15-3)11-9(16)12-10(2)4-5-17(13,14)7-10/h8H,4-7H2,1-3H3,(H2,11,12,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 280.41 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 115571054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).