3-(N-(2-ethylcyclohexyl)anilino)propanethioamide

C17H26N2S — CID 63863592

IUPAC3-(N-(2-ethylcyclohexyl)anilino)propanethioamide
SMILESCCC1CCCCC1N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-2-14-8-6-7-11-16(14)19(13-12-17(18)20)15-9-4-3-5-10-15/h3-5,9-10,14,16H,2,6-8,11-13H2,1H3,(H2,18,20)
InChIKeyRIVLTCHNZSPVMO-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.14
Rot. Bonds6

About 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide

3-(N-(2-ethylcyclohexyl)anilino)propanethioamide (PubChem CID 63863592) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide.

Molecular Properties

Compound Name3-(N-(2-ethylcyclohexyl)anilino)propanethioamide
PubChem CID63863592
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name3-(N-(2-ethylcyclohexyl)anilino)propanethioamide
SMILESCCC1CCCCC1N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C17H26N2S/c1-2-14-8-6-7-11-16(14)19(13-12-17(18)20)15-9-4-3-5-10-15/h3-5,9-10,14,16H,2,6-8,11-13H2,1H3,(H2,18,20)
InChIKeyRIVLTCHNZSPVMO-UHFFFAOYSA-N
XLogP4.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide?
The IUPAC name of 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide (CID 63863592) is 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide.
What is the SMILES notation for 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide?
The canonical SMILES for 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide is CCC1CCCCC1N(CCC(N)=S)c1ccccc1.
What is the InChIKey of 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide?
The InChIKey is RIVLTCHNZSPVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-2-14-8-6-7-11-16(14)19(13-12-17(18)20)15-9-4-3-5-10-15/h3-5,9-10,14,16H,2,6-8,11-13H2,1H3,(H2,18,20).
What are the key properties of 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide?
3-(N-(2-ethylcyclohexyl)anilino)propanethioamide has a molecular weight of 290.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-ethylcyclohexyl)anilino)propanethioamide is sourced from PubChem (CID 63863592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).