1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea

C11H18N2O2S2 — CID 2000353

IUPAC1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
SMILESO=S1(=O)C=C[C@H](NC(=S)NC2CCCCC2)C1
InChIInChI=1S/C11H18N2O2S2/c14-17(15)7-6-10(8-17)13-11(16)12-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H2,12,13,16)/t10-/m0/s1
InChIKeyKOSSUVKKYZTAKK-JTQLQIEISA-N
MW274.41 g/mol
LogP1.09
Rot. Bonds2

About 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea

1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea (PubChem CID 2000353) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
PubChem CID2000353
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
SMILESO=S1(=O)C=C[C@H](NC(=S)NC2CCCCC2)C1
InChIInChI=1S/C11H18N2O2S2/c14-17(15)7-6-10(8-17)13-11(16)12-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H2,12,13,16)/t10-/m0/s1
InChIKeyKOSSUVKKYZTAKK-JTQLQIEISA-N
XLogP1.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000352
O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 43827766
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
CID 3640731
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 43828485
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
CID 43827942
1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 43828131
4-cyclohexyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 177025160
1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566877
O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 102566838
1-(benzenesulfonyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566915
(3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81123403
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea (CID 2000353) is 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea is O=S1(=O)C=C[C@H](NC(=S)NC2CCCCC2)C1.
What is the InChIKey of 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
The InChIKey is KOSSUVKKYZTAKK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2O2S2/c14-17(15)7-6-10(8-17)13-11(16)12-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H2,12,13,16)/t10-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea?
1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea has a molecular weight of 274.41 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea is sourced from PubChem (CID 2000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).