2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide

C15H30N2OS — CID 107815236

IUPAC2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
SMILESCC(C)CCCCCCNC(=O)C(C(N)=S)C(C)C
InChIInChI=1S/C15H30N2OS/c1-11(2)9-7-5-6-8-10-17-15(18)13(12(3)4)14(16)19/h11-13H,5-10H2,1-4H3,(H2,16,19)(H,17,18)
InChIKeyHFHLTVBSRDPODM-UHFFFAOYSA-N
MW286.49 g/mol
LogP3.27
Rot. Bonds10

About 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide

2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide (PubChem CID 107815236) has the molecular formula C15H30N2OS and a molecular weight of 286.49 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
PubChem CID107815236
Molecular FormulaC15H30N2OS
Molecular Weight286.49 g/mol
Exact Mass286.21
IUPAC Name2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
SMILESCC(C)CCCCCCNC(=O)C(C(N)=S)C(C)C
InChIInChI=1S/C15H30N2OS/c1-11(2)9-7-5-6-8-10-17-15(18)13(12(3)4)14(16)19/h11-13H,5-10H2,1-4H3,(H2,16,19)(H,17,18)
InChIKeyHFHLTVBSRDPODM-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 53.27
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)-3-methyl-N-(5-methylhexyl)butanamide
CID 113287774
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819
3-amino-2-methyl-N-(4-methylpentyl)-3-sulfanylidenepropanamide
CID 63004736
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
3-amino-2,2,3-trimethyl-N-(7-methyloctyl)butanamide
CID 65269830
2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
CID 115407171
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463
5-amino-2-methyl-N-(7-methyloctyl)pentanamide
CID 104684762
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
1-methyl-3-(7-methyloctyl)urea
CID 71899901

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide (CID 107815236) is 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide is CC(C)CCCCCCNC(=O)C(C(N)=S)C(C)C.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide?
The InChIKey is HFHLTVBSRDPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-11(2)9-7-5-6-8-10-17-15(18)13(12(3)4)14(16)19/h11-13H,5-10H2,1-4H3,(H2,16,19)(H,17,18).
What are the key properties of 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide?
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide has a molecular weight of 286.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide is sourced from PubChem (CID 107815236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).