2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide

C13H26N2S — CID 64749287

IUPAC2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide
SMILESCCC1CCC(N(CC(N)=S)C(C)C)CC1
InChIInChI=1S/C13H26N2S/c1-4-11-5-7-12(8-6-11)15(10(2)3)9-13(14)16/h10-12H,4-9H2,1-3H3,(H2,14,16)
InChIKeyBVDSHIAIGIJUOV-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.95
Rot. Bonds5

About 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide

2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide (PubChem CID 64749287) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide
PubChem CID64749287
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide
SMILESCCC1CCC(N(CC(N)=S)C(C)C)CC1
InChIInChI=1S/C13H26N2S/c1-4-11-5-7-12(8-6-11)15(10(2)3)9-13(14)16/h10-12H,4-9H2,1-3H3,(H2,14,16)
InChIKeyBVDSHIAIGIJUOV-UHFFFAOYSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.95
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 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide?
The IUPAC name of 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide (CID 64749287) is 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide?
The canonical SMILES for 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide is CCC1CCC(N(CC(N)=S)C(C)C)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide?
The InChIKey is BVDSHIAIGIJUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-4-11-5-7-12(8-6-11)15(10(2)3)9-13(14)16/h10-12H,4-9H2,1-3H3,(H2,14,16).
What are the key properties of 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide?
2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide has a molecular weight of 242.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)-propan-2-ylamino]ethanethioamide is sourced from PubChem (CID 64749287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).