2-(carbamothioylamino)-2-methylbutanoic acid

C6H12N2O2S — CID 88920179

IUPAC2-(carbamothioylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(N)=S)C(=O)O
InChIInChI=1S/C6H12N2O2S/c1-3-6(2,4(9)10)8-5(7)11/h3H2,1-2H3,(H,9,10)(H3,7,8,11)
InChIKeyPZSGPDXXMJBTIV-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.07
Rot. Bonds3

About 2-(carbamothioylamino)-2-methylbutanoic acid

2-(carbamothioylamino)-2-methylbutanoic acid (PubChem CID 88920179) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(carbamothioylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(carbamothioylamino)-2-methylbutanoic acid
PubChem CID88920179
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name2-(carbamothioylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(N)=S)C(=O)O
InChIInChI=1S/C6H12N2O2S/c1-3-6(2,4(9)10)8-5(7)11/h3H2,1-2H3,(H,9,10)(H3,7,8,11)
InChIKeyPZSGPDXXMJBTIV-UHFFFAOYSA-N
XLogP0.07
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
2-(methoxycarbonylamino)-2-methylbutanoic acid
CID 79792133
(2R)-2-(4,4-dimethylpentanoylamino)-2-methylbutanoic acid
CID 97233847
2-[(2-methoxy-2-methylpropanoyl)amino]-2-methylbutanoic acid
CID 103018984
2-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methylbutanoic acid
CID 79792646
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide
CID 82984485
2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
2-[(1-carbamoylpiperidine-3-carbonyl)amino]-2-methylbutanoic acid
CID 79792508
2-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 79792644
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylbutanoic acid
CID 79799154
2-methyl-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 79800969
2-(azepane-1-carbonylamino)-2-methylbutanoic acid
CID 79793590

Frequently Asked Questions

What is the IUPAC name of 2-(carbamothioylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(carbamothioylamino)-2-methylbutanoic acid (CID 88920179) is 2-(carbamothioylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(carbamothioylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(carbamothioylamino)-2-methylbutanoic acid is CCC(C)(NC(N)=S)C(=O)O.
What is the InChIKey of 2-(carbamothioylamino)-2-methylbutanoic acid?
The InChIKey is PZSGPDXXMJBTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-3-6(2,4(9)10)8-5(7)11/h3H2,1-2H3,(H,9,10)(H3,7,8,11).
What are the key properties of 2-(carbamothioylamino)-2-methylbutanoic acid?
2-(carbamothioylamino)-2-methylbutanoic acid has a molecular weight of 176.24 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamothioylamino)-2-methylbutanoic acid is sourced from PubChem (CID 88920179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).