1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea

C12H22N2OS2 — CID 95975061

IUPAC1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CSCCS1)NC1CCCCC1
InChIInChI=1S/C12H22N2OS2/c15-12(14-10-4-2-1-3-5-10)13-8-11-9-16-6-7-17-11/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1
InChIKeyOEZQGVRMRNEFFV-LLVKDONJSA-N
MW274.45 g/mol
LogP2.47
Rot. Bonds3

About 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea

1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea (PubChem CID 95975061) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea
PubChem CID95975061
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CSCCS1)NC1CCCCC1
InChIInChI=1S/C12H22N2OS2/c15-12(14-10-4-2-1-3-5-10)13-8-11-9-16-6-7-17-11/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1
InChIKeyOEZQGVRMRNEFFV-LLVKDONJSA-N
XLogP2.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,4-dithian-2-ylmethyl)azepane-2-carboxamide
CID 113489395
1-cyclododecyl-3-(cyclohexylmethyl)urea
CID 108902864
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545
2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120976194
(2R)-N-(1,4-dithian-2-ylmethyl)pyrrolidine-2-carboxamide
CID 103797025
1-(cyclooctylmethyl)-3-cyclopropylurea
CID 87025156
1-cyclohexyl-3-(oxiran-2-ylmethyl)urea
CID 102548390
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
1-cyclopentyl-2-(1,4-dithian-2-ylmethyl)guanidine
CID 115684905
1-cyclohexyl-3-[(2-methylcyclopropyl)methyl]urea
CID 115582567
1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
CID 117234759
N-(1,4-dithian-2-ylmethyl)piperidine-3-carboxamide
CID 115734269

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea (CID 95975061) is 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea is O=C(NC[C@@H]1CSCCS1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea?
The InChIKey is OEZQGVRMRNEFFV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2OS2/c15-12(14-10-4-2-1-3-5-10)13-8-11-9-16-6-7-17-11/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea has a molecular weight of 274.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2R)-1,4-dithian-2-yl]methyl]urea is sourced from PubChem (CID 95975061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).