1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea

C12H20N2O2S2 — CID 5102303

IUPAC1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
SMILESCN(C(=S)NC1=CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C12H20N2O2S2/c1-14(11-5-3-2-4-6-11)12(17)13-10-7-8-18(15,16)9-10/h7,11H,2-6,8-9H2,1H3,(H,13,17)
InChIKeyRYJYEOJHMSTHSG-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.44
Rot. Bonds2

About 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea

1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea (PubChem CID 5102303) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
PubChem CID5102303
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
SMILESCN(C(=S)NC1=CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C12H20N2O2S2/c1-14(11-5-3-2-4-6-11)12(17)13-10-7-8-18(15,16)9-10/h7,11H,2-6,8-9H2,1H3,(H,13,17)
InChIKeyRYJYEOJHMSTHSG-UHFFFAOYSA-N
XLogP1.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3756827
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3845358
N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)piperidine-1-carbothioamide
CID 4398788
N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide
CID 5101906
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea
CID 43827372
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea
CID 43827670
1-(6-Aminohexyl)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828134
1,1-Dibutyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828291
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1,1-diethylthiourea
CID 43828397
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea
CID 43828440
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea
CID 43828504

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea?
The IUPAC name of 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea (CID 5102303) is 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea.
What is the SMILES notation for 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea?
The canonical SMILES for 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea is CN(C(=S)NC1=CCS(=O)(=O)C1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea?
The InChIKey is RYJYEOJHMSTHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-14(11-5-3-2-4-6-11)12(17)13-10-7-8-18(15,16)9-10/h7,11H,2-6,8-9H2,1H3,(H,13,17).
What are the key properties of 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea?
1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea has a molecular weight of 288.44 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea is sourced from PubChem (CID 5102303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).