2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid

C13H18N2O2S — CID 124749051

IUPAC2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
SMILESCC(C)(C)NC(=S)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)15-12(18)14-10-6-4-9(5-7-10)8-11(16)17/h4-7H,8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyMKDDMDQBGWHNKU-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.40
Rot. Bonds3

About 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid

2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid (PubChem CID 124749051) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
PubChem CID124749051
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
SMILESCC(C)(C)NC(=S)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)15-12(18)14-10-6-4-9(5-7-10)8-11(16)17/h4-7H,8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyMKDDMDQBGWHNKU-UHFFFAOYSA-N
XLogP2.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.40
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

2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
CID 100582036
2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid
CID 106330639
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649080
2-[4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 113424569
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
CID 28688595
(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82036832

Frequently Asked Questions

What is the IUPAC name of 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid (CID 124749051) is 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid is CC(C)(C)NC(=S)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid?
The InChIKey is MKDDMDQBGWHNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)15-12(18)14-10-6-4-9(5-7-10)8-11(16)17/h4-7H,8H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid?
2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid has a molecular weight of 266.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid is sourced from PubChem (CID 124749051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).