N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide

C14H20N2S — CID 13223399

IUPACN-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide
SMILESC/C(CC(C)C)=N\NC(=S)Cc1ccccc1
InChIInChI=1S/C14H20N2S/c1-11(2)9-12(3)15-16-14(17)10-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,16,17)/b15-12+
InChIKeyKVKIXCZMMUTNBS-NTCAYCPXSA-N
MW248.39 g/mol
LogP3.57
Rot. Bonds5

About N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide

N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide (PubChem CID 13223399) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide.

Molecular Properties

Compound NameN-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide
PubChem CID13223399
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC NameN-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide
SMILESC/C(CC(C)C)=N\NC(=S)Cc1ccccc1
InChIInChI=1S/C14H20N2S/c1-11(2)9-12(3)15-16-14(17)10-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,16,17)/b15-12+
InChIKeyKVKIXCZMMUTNBS-NTCAYCPXSA-N
XLogP3.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide?
The IUPAC name of N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide (CID 13223399) is N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide.
What is the SMILES notation for N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide?
The canonical SMILES for N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide is C/C(CC(C)C)=N\NC(=S)Cc1ccccc1.
What is the InChIKey of N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide?
The InChIKey is KVKIXCZMMUTNBS-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H20N2S/c1-11(2)9-12(3)15-16-14(17)10-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,16,17)/b15-12+.
What are the key properties of N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide?
N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide has a molecular weight of 248.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-methylpentan-2-ylideneamino]-2-phenylethanethioamide is sourced from PubChem (CID 13223399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).