N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide

C16H23ClN2O2S — CID 17099775

IUPACN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cc(C(C)(C)C)cc(Cl)c1O
InChIInChI=1S/C16H23ClN2O2S/c1-15(2,3)9-7-10(17)12(20)11(8-9)18-14(22)19-13(21)16(4,5)6/h7-8,20H,1-6H3,(H2,18,19,21,22)
InChIKeyMTOWHBGONWRKTB-UHFFFAOYSA-N
MW342.89 g/mol
LogP4.20
Rot. Bonds1

About N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 17099775) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID17099775
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cc(C(C)(C)C)cc(Cl)c1O
InChIInChI=1S/C16H23ClN2O2S/c1-15(2,3)9-7-10(17)12(20)11(8-9)18-14(22)19-13(21)16(4,5)6/h7-8,20H,1-6H3,(H2,18,19,21,22)
InChIKeyMTOWHBGONWRKTB-UHFFFAOYSA-N
XLogP4.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide 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

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17103893
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1346146
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 23741480
N-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169
N-(3,5-dichloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 103891250
(E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 23100391
2,2-dimethyl-N-(pyrimidin-2-ylcarbamothioyl)propanamide
CID 2921686
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 28686820
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 1395879
2-(2,2-dimethylpropanoylcarbamothioylamino)-N-methylbenzamide
CID 17354115
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 4659447

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 17099775) is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)Nc1cc(C(C)(C)C)cc(Cl)c1O.
What is the InChIKey of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is MTOWHBGONWRKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-15(2,3)9-7-10(17)12(20)11(8-9)18-14(22)19-13(21)16(4,5)6/h7-8,20H,1-6H3,(H2,18,19,21,22).
What are the key properties of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 342.89 g/mol, XLogP of 4.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 17099775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).