(2-hydroxycyclohexyl) N-benzylcarbamodithioate

C14H19NOS2 — CID 71421723

IUPAC(2-hydroxycyclohexyl) N-benzylcarbamodithioate
SMILESOC1CCCCC1SC(=S)NCc1ccccc1
InChIInChI=1S/C14H19NOS2/c16-12-8-4-5-9-13(12)18-14(17)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10H2,(H,15,17)
InChIKeyHEAIECGGIBJKEP-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.10
Rot. Bonds3

About (2-hydroxycyclohexyl) N-benzylcarbamodithioate

(2-hydroxycyclohexyl) N-benzylcarbamodithioate (PubChem CID 71421723) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is (2-hydroxycyclohexyl) N-benzylcarbamodithioate.

Molecular Properties

Compound Name(2-hydroxycyclohexyl) N-benzylcarbamodithioate
PubChem CID71421723
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name(2-hydroxycyclohexyl) N-benzylcarbamodithioate
SMILESOC1CCCCC1SC(=S)NCc1ccccc1
InChIInChI=1S/C14H19NOS2/c16-12-8-4-5-9-13(12)18-14(17)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10H2,(H,15,17)
InChIKeyHEAIECGGIBJKEP-UHFFFAOYSA-N
XLogP3.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.10
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-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
N-benzylcyclopentanecarboxamide
CID 835634
trans-(1R,2R)-2-benzylsulfanylcyclopentan-1-ol
CID 14194460
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
CID 4083205
N-benzylcyclobutanecarboxamide
CID 730128
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580
2-(benzylamino)-N-cyclohexyl-2-sulfanylideneacetamide
CID 2976790
S-(benzylcarbamothioyl) N-aminocarbamothioate
CID 54491861

Frequently Asked Questions

What is the IUPAC name of (2-hydroxycyclohexyl) N-benzylcarbamodithioate?
The IUPAC name of (2-hydroxycyclohexyl) N-benzylcarbamodithioate (CID 71421723) is (2-hydroxycyclohexyl) N-benzylcarbamodithioate.
What is the SMILES notation for (2-hydroxycyclohexyl) N-benzylcarbamodithioate?
The canonical SMILES for (2-hydroxycyclohexyl) N-benzylcarbamodithioate is OC1CCCCC1SC(=S)NCc1ccccc1.
What is the InChIKey of (2-hydroxycyclohexyl) N-benzylcarbamodithioate?
The InChIKey is HEAIECGGIBJKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c16-12-8-4-5-9-13(12)18-14(17)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10H2,(H,15,17).
What are the key properties of (2-hydroxycyclohexyl) N-benzylcarbamodithioate?
(2-hydroxycyclohexyl) N-benzylcarbamodithioate has a molecular weight of 281.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl) N-benzylcarbamodithioate is sourced from PubChem (CID 71421723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).