3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea

C12H22N2O2S2 — CID 115573005

IUPAC3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
SMILESCN(C(=S)NC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-14(11-7-8-18(15,16)9-11)12(17)13-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,13,17)
InChIKeyBLIKTYHXNFFSCN-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.31
Rot. Bonds2

About 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea (PubChem CID 115573005) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
PubChem CID115573005
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
SMILESCN(C(=S)NC1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-14(11-7-8-18(15,16)9-11)12(17)13-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,13,17)
InChIKeyBLIKTYHXNFFSCN-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.31
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

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
1-N-cycloheptyl-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978034
3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 37249092
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 16564052
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
The IUPAC name of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea (CID 115573005) is 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea.
What is the SMILES notation for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
The canonical SMILES for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea is CN(C(=S)NC1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
The InChIKey is BLIKTYHXNFFSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-14(11-7-8-18(15,16)9-11)12(17)13-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3,(H,13,17).
What are the key properties of 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea has a molecular weight of 290.45 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea is sourced from PubChem (CID 115573005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).