(5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid

C11H22N2O2S — CID 171500142

IUPAC(5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid
SMILESCC(C)(CNC=O)CC(C)(C)CNC(=O)S
InChIInChI=1S/C11H22N2O2S/c1-10(2,6-12-8-14)5-11(3,4)7-13-9(15)16/h8H,5-7H2,1-4H3,(H,12,14)(H2,13,15,16)
InChIKeyFHWBFLQSFSJHFF-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.81
Rot. Bonds7

About (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid

(5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid (PubChem CID 171500142) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid.

Molecular Properties

Compound Name(5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid
PubChem CID171500142
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid
SMILESCC(C)(CNC=O)CC(C)(C)CNC(=O)S
InChIInChI=1S/C11H22N2O2S/c1-10(2,6-12-8-14)5-11(3,4)7-13-9(15)16/h8H,5-7H2,1-4H3,(H,12,14)(H2,13,15,16)
InChIKeyFHWBFLQSFSJHFF-UHFFFAOYSA-N
XLogP1.81
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-formamido-3,3,5,5-tetramethylhexanoic acid
CID 172574666
N-(4-formamido-2,2,4-trimethylpentyl)cyclooctatetraenecarboxamide
CID 156744603
N-[2,2-dimethyl-3-(2-methyl-4-oxohexoxy)propyl]formamide
CID 171557578
3-formamido-2-methyl-2-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 146503782
N-(2-fluoro-2,3,3-trimethylbutyl)formamide
CID 156718150
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
N-(2-hydroxy-2,4-dimethylpentyl)formamide
CID 66180858
N-[2-(2-hydroxyethylamino)-2-methylpropyl]formamide
CID 143275696
2-methylpropane;propane;N-(2,2,4,4-tetramethylhexyl)propanamide
CID 167513354
4-oxo-N-[2,2,4-trimethyl-4-(2-methylpropoxy)pentyl]butanamide
CID 169106822
2-hydroxy-N-[2,2,4,4-tetramethyl-5-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentyl]acetamide
CID 167513173
N-(4-hydroxy-2,2-dimethylbutyl)-4-oxobutanamide
CID 154969198

Frequently Asked Questions

What is the IUPAC name of (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid?
The IUPAC name of (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid (CID 171500142) is (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid.
What is the SMILES notation for (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid?
The canonical SMILES for (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid is CC(C)(CNC=O)CC(C)(C)CNC(=O)S.
What is the InChIKey of (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid?
The InChIKey is FHWBFLQSFSJHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10(2,6-12-8-14)5-11(3,4)7-13-9(15)16/h8H,5-7H2,1-4H3,(H,12,14)(H2,13,15,16).
What are the key properties of (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid?
(5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid has a molecular weight of 246.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formamido-2,2,4,4-tetramethylpentyl)carbamothioic S-acid is sourced from PubChem (CID 171500142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).