1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea

C10H18N2O2S2 — CID 16564052

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O2S2/c1-8(2)6-11-10(15)12(3)9-4-5-16(13,14)7-9/h9H,1,4-7H2,2-3H3,(H,11,15)
InChIKeyZFLCVWCUTRSJOY-UHFFFAOYSA-N
MW262.40 g/mol
LogP0.56
Rot. Bonds3

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

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea (PubChem CID 16564052) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
PubChem CID16564052
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O2S2/c1-8(2)6-11-10(15)12(3)9-4-5-16(13,14)7-9/h9H,1,4-7H2,2-3H3,(H,11,15)
InChIKeyZFLCVWCUTRSJOY-UHFFFAOYSA-N
XLogP0.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea
CID 113218995
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 40507251
prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 3784415
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea (CID 16564052) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is ZFLCVWCUTRSJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c1-8(2)6-11-10(15)12(3)9-4-5-16(13,14)7-9/h9H,1,4-7H2,2-3H3,(H,11,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 262.40 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 16564052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).