2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide

C12H24N2OS2 — CID 112659636

IUPAC2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide
SMILESCCC(CSC)N(C)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C12H24N2OS2/c1-6-9(8-17-5)14(4)11(15)12(3,7-2)10(13)16/h9H,6-8H2,1-5H3,(H2,13,16)
InChIKeyIHPFVXNKFANOHB-UHFFFAOYSA-N
MW276.47 g/mol
LogP2.29
Rot. Bonds7

About 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide

2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide (PubChem CID 112659636) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide
PubChem CID112659636
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide
SMILESCCC(CSC)N(C)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C12H24N2OS2/c1-6-9(8-17-5)14(4)11(15)12(3,7-2)10(13)16/h9H,6-8H2,1-5H3,(H2,13,16)
InChIKeyIHPFVXNKFANOHB-UHFFFAOYSA-N
XLogP2.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide?
The IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide (CID 112659636) is 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide is CCC(CSC)N(C)C(=O)C(C)(CC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide?
The InChIKey is IHPFVXNKFANOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-6-9(8-17-5)14(4)11(15)12(3,7-2)10(13)16/h9H,6-8H2,1-5H3,(H2,13,16).
What are the key properties of 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide?
2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide has a molecular weight of 276.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butanamide is sourced from PubChem (CID 112659636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).