2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide

C14H28N2OS — CID 114292127

IUPAC2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide
SMILESCCCCCN(C(=O)C(C)(CC)C(N)=S)C(C)C
InChIInChI=1S/C14H28N2OS/c1-6-8-9-10-16(11(3)4)13(17)14(5,7-2)12(15)18/h11H,6-10H2,1-5H3,(H2,15,18)
InChIKeyIYDGUDYCPYRGID-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.12
Rot. Bonds8

About 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide

2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide (PubChem CID 114292127) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide
PubChem CID114292127
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide
SMILESCCCCCN(C(=O)C(C)(CC)C(N)=S)C(C)C
InChIInChI=1S/C14H28N2OS/c1-6-8-9-10-16(11(3)4)13(17)14(5,7-2)12(15)18/h11H,6-10H2,1-5H3,(H2,15,18)
InChIKeyIYDGUDYCPYRGID-UHFFFAOYSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide (CID 114292127) is 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide is CCCCCN(C(=O)C(C)(CC)C(N)=S)C(C)C.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide?
The InChIKey is IYDGUDYCPYRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-6-8-9-10-16(11(3)4)13(17)14(5,7-2)12(15)18/h11H,6-10H2,1-5H3,(H2,15,18).
What are the key properties of 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide?
2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide has a molecular weight of 272.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 114292127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).