4-(carbamothioylamino)-2-methylbutanoic acid

C6H12N2O2S — CID 88920180

IUPAC4-(carbamothioylamino)-2-methylbutanoic acid
SMILESCC(CCNC(N)=S)C(=O)O
InChIInChI=1S/C6H12N2O2S/c1-4(5(9)10)2-3-8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)
InChIKeyFUZKEFITGFNDPU-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.07
Rot. Bonds4

About 4-(carbamothioylamino)-2-methylbutanoic acid

4-(carbamothioylamino)-2-methylbutanoic acid (PubChem CID 88920180) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-(carbamothioylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(carbamothioylamino)-2-methylbutanoic acid
PubChem CID88920180
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name4-(carbamothioylamino)-2-methylbutanoic acid
SMILESCC(CCNC(N)=S)C(=O)O
InChIInChI=1S/C6H12N2O2S/c1-4(5(9)10)2-3-8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)
InChIKeyFUZKEFITGFNDPU-UHFFFAOYSA-N
XLogP-0.07
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(carbamothioylamino)-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-amino-4-oxobutyl)carbamoylamino]-2-methylbutanoic acid
CID 80540555
4-(methoxycarbonylamino)-2-methylbutanoic acid
CID 80540364
4-(2-aminobutanoylamino)-2-methylbutanoic acid
CID 80539879
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
4-amino-2-methylbutanoic acid
CID 3759025
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
4-[(2-amino-3-methylpentanoyl)amino]-2-methylbutanoic acid
CID 80540178
4-(cyclobutanecarbonylamino)-2-methylbutanoic acid
CID 80538268
4-[2-(aminomethyl)pentanoylamino]-2-methylbutanoic acid
CID 80539749
4-(ethylamino)-2-methylbutanoic acid
CID 54099328
2-methyl-4-[[3-(methylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 80541843
4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid
CID 80539751

Frequently Asked Questions

What is the IUPAC name of 4-(carbamothioylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(carbamothioylamino)-2-methylbutanoic acid (CID 88920180) is 4-(carbamothioylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(carbamothioylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(carbamothioylamino)-2-methylbutanoic acid is CC(CCNC(N)=S)C(=O)O.
What is the InChIKey of 4-(carbamothioylamino)-2-methylbutanoic acid?
The InChIKey is FUZKEFITGFNDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-4(5(9)10)2-3-8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11).
What are the key properties of 4-(carbamothioylamino)-2-methylbutanoic acid?
4-(carbamothioylamino)-2-methylbutanoic acid has a molecular weight of 176.24 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamothioylamino)-2-methylbutanoic acid is sourced from PubChem (CID 88920180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).