N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide

C13H21NS — CID 139378396

IUPACN-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide
SMILESCCC/C=C1/CCCC/C1=C(/C)NC=S
InChIInChI=1S/C13H21NS/c1-3-4-7-12-8-5-6-9-13(12)11(2)14-10-15/h7,10H,3-6,8-9H2,1-2H3,(H,14,15)/b12-7-,13-11+
InChIKeyYDERNRHPERDCCR-RMDAPQNTSA-N
MW223.38 g/mol
LogP4.11
Rot. Bonds4

About N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide

N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide (PubChem CID 139378396) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide.

Molecular Properties

Compound NameN-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide
PubChem CID139378396
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide
SMILESCCC/C=C1/CCCC/C1=C(/C)NC=S
InChIInChI=1S/C13H21NS/c1-3-4-7-12-8-5-6-9-13(12)11(2)14-10-15/h7,10H,3-6,8-9H2,1-2H3,(H,14,15)/b12-7-,13-11+
InChIKeyYDERNRHPERDCCR-RMDAPQNTSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
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-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide?
The IUPAC name of N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide (CID 139378396) is N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide.
What is the SMILES notation for N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide?
The canonical SMILES for N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide is CCC/C=C1/CCCC/C1=C(/C)NC=S.
What is the InChIKey of N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide?
The InChIKey is YDERNRHPERDCCR-RMDAPQNTSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-4-7-12-8-5-6-9-13(12)11(2)14-10-15/h7,10H,3-6,8-9H2,1-2H3,(H,14,15)/b12-7-,13-11+.
What are the key properties of N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide?
N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide has a molecular weight of 223.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-[(2Z)-2-butylidenecyclohexylidene]ethyl]methanethioamide is sourced from PubChem (CID 139378396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).