4-tert-butyl-3-(carbamothioylamino)benzoic acid

C12H16N2O2S — CID 169358028

IUPAC4-tert-butyl-3-(carbamothioylamino)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)cc1NC(N)=S
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)8-5-4-7(10(15)16)6-9(8)14-11(13)17/h4-6H,1-3H3,(H,15,16)(H3,13,14,17)
InChIKeyUYNBURYITAOHMZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.34
Rot. Bonds2

About 4-tert-butyl-3-(carbamothioylamino)benzoic acid

4-tert-butyl-3-(carbamothioylamino)benzoic acid (PubChem CID 169358028) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-tert-butyl-3-(carbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-3-(carbamothioylamino)benzoic acid
PubChem CID169358028
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-tert-butyl-3-(carbamothioylamino)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)cc1NC(N)=S
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)8-5-4-7(10(15)16)6-9(8)14-11(13)17/h4-6H,1-3H3,(H,15,16)(H3,13,14,17)
InChIKeyUYNBURYITAOHMZ-UHFFFAOYSA-N
XLogP2.34
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.34
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

4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
CID 169357649
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
4-tert-butyl-3-(methylaminomethylamino)benzamide
CID 19348699
4-amino-3-(2-tert-butylanilino)benzoic acid
CID 82777051
(5-acetyl-2-hydroxyphenyl)thiourea
CID 169357208
(5-acetyl-2-bromophenyl)thiourea
CID 169359829
3-(carbamothioylamino)-4-chlorobenzamide
CID 86665570
[5-methyl-2-(trifluoromethyl)phenyl]thiourea
CID 86633158
4-amino-3-(methylcarbamothioylamino)benzoic acid
CID 141327884
3,4-diacetamidobenzoic acid
CID 2735923
CID 68829952
CID 68829952

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(carbamothioylamino)benzoic acid?
The IUPAC name of 4-tert-butyl-3-(carbamothioylamino)benzoic acid (CID 169358028) is 4-tert-butyl-3-(carbamothioylamino)benzoic acid.
What is the SMILES notation for 4-tert-butyl-3-(carbamothioylamino)benzoic acid?
The canonical SMILES for 4-tert-butyl-3-(carbamothioylamino)benzoic acid is CC(C)(C)c1ccc(C(=O)O)cc1NC(N)=S.
What is the InChIKey of 4-tert-butyl-3-(carbamothioylamino)benzoic acid?
The InChIKey is UYNBURYITAOHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,3)8-5-4-7(10(15)16)6-9(8)14-11(13)17/h4-6H,1-3H3,(H,15,16)(H3,13,14,17).
What are the key properties of 4-tert-butyl-3-(carbamothioylamino)benzoic acid?
4-tert-butyl-3-(carbamothioylamino)benzoic acid has a molecular weight of 252.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(carbamothioylamino)benzoic acid is sourced from PubChem (CID 169358028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).