S-methyl N-(3-methylpentan-2-ylidene)carbamothioate

C8H15NOS — CID 123144313

IUPACS-methyl N-(3-methylpentan-2-ylidene)carbamothioate
SMILESCCC(C)C(C)=NC(=O)SC
InChIInChI=1S/C8H15NOS/c1-5-6(2)7(3)9-8(10)11-4/h6H,5H2,1-4H3
InChIKeyVLSQOARJVJCDSR-UHFFFAOYSA-N
MW173.28 g/mol
LogP2.98
Rot. Bonds2

About S-methyl N-(3-methylpentan-2-ylidene)carbamothioate

S-methyl N-(3-methylpentan-2-ylidene)carbamothioate (PubChem CID 123144313) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is S-methyl N-(3-methylpentan-2-ylidene)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(3-methylpentan-2-ylidene)carbamothioate
PubChem CID123144313
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC NameS-methyl N-(3-methylpentan-2-ylidene)carbamothioate
SMILESCCC(C)C(C)=NC(=O)SC
InChIInChI=1S/C8H15NOS/c1-5-6(2)7(3)9-8(10)11-4/h6H,5H2,1-4H3
InChIKeyVLSQOARJVJCDSR-UHFFFAOYSA-N
XLogP2.98
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-(3-methylpentan-2-ylidene)carbamothioate?
The IUPAC name of S-methyl N-(3-methylpentan-2-ylidene)carbamothioate (CID 123144313) is S-methyl N-(3-methylpentan-2-ylidene)carbamothioate.
What is the SMILES notation for S-methyl N-(3-methylpentan-2-ylidene)carbamothioate?
The canonical SMILES for S-methyl N-(3-methylpentan-2-ylidene)carbamothioate is CCC(C)C(C)=NC(=O)SC.
What is the InChIKey of S-methyl N-(3-methylpentan-2-ylidene)carbamothioate?
The InChIKey is VLSQOARJVJCDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-5-6(2)7(3)9-8(10)11-4/h6H,5H2,1-4H3.
What are the key properties of S-methyl N-(3-methylpentan-2-ylidene)carbamothioate?
S-methyl N-(3-methylpentan-2-ylidene)carbamothioate has a molecular weight of 173.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(3-methylpentan-2-ylidene)carbamothioate is sourced from PubChem (CID 123144313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).