N-[(1R,2R)-2-iodocyclohexyl]propanethioamide

C9H16INS — CID 134892002

IUPACN-[(1R,2R)-2-iodocyclohexyl]propanethioamide
SMILESCCC(=S)N[C@@H]1CCCC[C@H]1I
InChIInChI=1S/C9H16INS/c1-2-9(12)11-8-6-4-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyFMJQPQONLNKJBX-HTQZYQBOSA-N
MW297.21 g/mol
LogP3.06
Rot. Bonds2

About N-[(1R,2R)-2-iodocyclohexyl]propanethioamide

N-[(1R,2R)-2-iodocyclohexyl]propanethioamide (PubChem CID 134892002) has the molecular formula C9H16INS and a molecular weight of 297.21 g/mol. Its IUPAC name is N-[(1R,2R)-2-iodocyclohexyl]propanethioamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-iodocyclohexyl]propanethioamide
PubChem CID134892002
Molecular FormulaC9H16INS
Molecular Weight297.21 g/mol
Exact Mass297.00
IUPAC NameN-[(1R,2R)-2-iodocyclohexyl]propanethioamide
SMILESCCC(=S)N[C@@H]1CCCC[C@H]1I
InChIInChI=1S/C9H16INS/c1-2-9(12)11-8-6-4-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyFMJQPQONLNKJBX-HTQZYQBOSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-iodocyclopentyl]acetamide
CID 138652376
methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate
CID 134934490
1-[(1S,2S)-2-iodocyclopentyl]-3-methylurea
CID 138652029
1-[(1R,2R)-2-iodocyclohexyl]-3-[2-(4-methylphenyl)-2-oxoethyl]urea
CID 14875003
N-(2-sulfanylcyclooctyl)ethanethioamide
CID 147323967
N-(2-aminocyclohexyl)propanamide
CID 61036997
2-methyl-N-[(1R,2S)-2-propylcyclohexyl]propanamide
CID 95568853
1-N,2-N-di(hexan-3-yl)cyclohexane-1,2-diamine
CID 67216091
1-ethyl-3-(2-methylcyclohexyl)urea
CID 112682943
N-[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanamide
CID 71665848
1-methyl-3-[2-(methylcarbamoylamino)cyclohexyl]urea
CID 71020449
3-amino-N-(2-ethylcyclohexyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877747

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-iodocyclohexyl]propanethioamide?
The IUPAC name of N-[(1R,2R)-2-iodocyclohexyl]propanethioamide (CID 134892002) is N-[(1R,2R)-2-iodocyclohexyl]propanethioamide.
What is the SMILES notation for N-[(1R,2R)-2-iodocyclohexyl]propanethioamide?
The canonical SMILES for N-[(1R,2R)-2-iodocyclohexyl]propanethioamide is CCC(=S)N[C@@H]1CCCC[C@H]1I.
What is the InChIKey of N-[(1R,2R)-2-iodocyclohexyl]propanethioamide?
The InChIKey is FMJQPQONLNKJBX-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16INS/c1-2-9(12)11-8-6-4-3-5-7(8)10/h7-8H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of N-[(1R,2R)-2-iodocyclohexyl]propanethioamide?
N-[(1R,2R)-2-iodocyclohexyl]propanethioamide has a molecular weight of 297.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-iodocyclohexyl]propanethioamide is sourced from PubChem (CID 134892002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).