N-(4-methylpentan-2-yl)methanethioamide

C7H15NS — CID 87756982

IUPACN-(4-methylpentan-2-yl)methanethioamide
SMILESCC(C)CC(C)NC=S
InChIInChI=1S/C7H15NS/c1-6(2)4-7(3)8-5-9/h5-7H,4H2,1-3H3,(H,8,9)
InChIKeyVMYDJOPKDLHPTO-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.97
Rot. Bonds4

About N-(4-methylpentan-2-yl)methanethioamide

N-(4-methylpentan-2-yl)methanethioamide (PubChem CID 87756982) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is N-(4-methylpentan-2-yl)methanethioamide.

Molecular Properties

Compound NameN-(4-methylpentan-2-yl)methanethioamide
PubChem CID87756982
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC NameN-(4-methylpentan-2-yl)methanethioamide
SMILESCC(C)CC(C)NC=S
InChIInChI=1S/C7H15NS/c1-6(2)4-7(3)8-5-9/h5-7H,4H2,1-3H3,(H,8,9)
InChIKeyVMYDJOPKDLHPTO-UHFFFAOYSA-N
XLogP1.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.97
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-(4-methylpentan-2-yl)methanethioamide?
The IUPAC name of N-(4-methylpentan-2-yl)methanethioamide (CID 87756982) is N-(4-methylpentan-2-yl)methanethioamide.
What is the SMILES notation for N-(4-methylpentan-2-yl)methanethioamide?
The canonical SMILES for N-(4-methylpentan-2-yl)methanethioamide is CC(C)CC(C)NC=S.
What is the InChIKey of N-(4-methylpentan-2-yl)methanethioamide?
The InChIKey is VMYDJOPKDLHPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-6(2)4-7(3)8-5-9/h5-7H,4H2,1-3H3,(H,8,9).
What are the key properties of N-(4-methylpentan-2-yl)methanethioamide?
N-(4-methylpentan-2-yl)methanethioamide has a molecular weight of 145.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentan-2-yl)methanethioamide is sourced from PubChem (CID 87756982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).