N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide

C13H23NS — CID 174319614

IUPACN-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide
SMILESCC(=S)N(C1=C(C)C(C)CCC1)C(C)C
InChIInChI=1S/C13H23NS/c1-9(2)14(12(5)15)13-8-6-7-10(3)11(13)4/h9-10H,6-8H2,1-5H3
InChIKeyRIDQNPRBRCGEFM-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.14
Rot. Bonds2

About N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide

N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide (PubChem CID 174319614) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide
PubChem CID174319614
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide
SMILESCC(=S)N(C1=C(C)C(C)CCC1)C(C)C
InChIInChI=1S/C13H23NS/c1-9(2)14(12(5)15)13-8-6-7-10(3)11(13)4/h9-10H,6-8H2,1-5H3
InChIKeyRIDQNPRBRCGEFM-UHFFFAOYSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide?
The IUPAC name of N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide (CID 174319614) is N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide?
The canonical SMILES for N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide is CC(=S)N(C1=C(C)C(C)CCC1)C(C)C.
What is the InChIKey of N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide?
The InChIKey is RIDQNPRBRCGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-9(2)14(12(5)15)13-8-6-7-10(3)11(13)4/h9-10H,6-8H2,1-5H3.
What are the key properties of N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide?
N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide has a molecular weight of 225.40 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexen-1-yl)-N-propan-2-ylethanethioamide is sourced from PubChem (CID 174319614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).