2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide

C13H26N2OS — CID 113270547

IUPAC2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide
SMILESCCCCCC(C)NC(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C13H26N2OS/c1-5-7-8-9-10(3)15-12(16)13(4,6-2)11(14)17/h10H,5-9H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyVWLXQDFTAMTHES-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.77
Rot. Bonds8

About 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide

2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide (PubChem CID 113270547) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide
PubChem CID113270547
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide
SMILESCCCCCC(C)NC(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C13H26N2OS/c1-5-7-8-9-10(3)15-12(16)13(4,6-2)11(14)17/h10H,5-9H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyVWLXQDFTAMTHES-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
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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Related Compounds

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-octan-2-ylbutanamide
CID 114292771
2-amino-N-heptan-2-yl-2-methylpropanamide
CID 61264408
2-carbamothioyl-N-decyl-2-methylbutanamide
CID 114292426
tetradecan-2-ylthiourea
CID 21132755
2-amino-2-cyclopropyl-N-hexan-2-ylpropanamide
CID 62198947
3-amino-3-methyl-N-octan-2-ylbutanamide
CID 64684049
2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 113270513
N-dodecan-2-ylpropanamide
CID 174988669
2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide
CID 114292127
(2S)-2-amino-N-heptan-2-yl-3,3-dimethylbutanamide
CID 61154567
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
CID 3633560
2-carbamothioyl-2-methyl-N-(1-pyridin-4-ylethyl)butanamide
CID 114291939

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide (CID 113270547) is 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide is CCCCCC(C)NC(=O)C(C)(CC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide?
The InChIKey is VWLXQDFTAMTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-5-7-8-9-10(3)15-12(16)13(4,6-2)11(14)17/h10H,5-9H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide?
2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide has a molecular weight of 258.43 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide is sourced from PubChem (CID 113270547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).