phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate

C19H24N2OS — CID 3414606

IUPACphenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate
SMILES[H]/N=C(/Sc1ccccc1)N(Cc1ccc(O)cc1)CC(C)(C)C
InChIInChI=1S/C19H24N2OS/c1-19(2,3)14-21(13-15-9-11-16(22)12-10-15)18(20)23-17-7-5-4-6-8-17/h4-12,20,22H,13-14H2,1-3H3/b20-18+
InChIKeyZDSNGTINAKVDJY-CZIZESTLSA-N
MW328.48 g/mol
LogP4.97
Rot. Bonds4

About phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate

phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate (PubChem CID 3414606) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namephenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate
PubChem CID3414606
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Namephenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate
SMILES[H]/N=C(/Sc1ccccc1)N(Cc1ccc(O)cc1)CC(C)(C)C
InChIInChI=1S/C19H24N2OS/c1-19(2,3)14-21(13-15-9-11-16(22)12-10-15)18(20)23-17-7-5-4-6-8-17/h4-12,20,22H,13-14H2,1-3H3/b20-18+
InChIKeyZDSNGTINAKVDJY-CZIZESTLSA-N
XLogP4.97
TPSA47.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
CID 3825903
naphthalen-2-yl N-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)carbamimidothioate
CID 3823168
3-amino-N-benzyl-N-(2,2-dimethylpropyl)butanamide
CID 119774602
benzyl-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 142890889
3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
CID 122019025
(4-hydroxyphenyl)methyl-propylcarbamic acid
CID 69013096
1,1-dibenzylguanidine
CID 9487
N-benzyl-N-ethyl-2-methylpropanimidamide
CID 63175573
N-(2,2-dimethylpropyl)-N-ethylbenzamide;ethane
CID 142910544
phenyl N-(diethylcarbamoyl)carbamimidothioate
CID 173453331
N-benzyl-2-methyl-N-propylpropanimidamide
CID 130949463
N-benzyl-N-(2-bromoethyl)-4-hydroxybenzamide
CID 80663058

Frequently Asked Questions

What is the IUPAC name of phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate?
The IUPAC name of phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate (CID 3414606) is phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate.
What is the SMILES notation for phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate?
The canonical SMILES for phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate is [H]/N=C(/Sc1ccccc1)N(Cc1ccc(O)cc1)CC(C)(C)C.
What is the InChIKey of phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate?
The InChIKey is ZDSNGTINAKVDJY-CZIZESTLSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-19(2,3)14-21(13-15-9-11-16(22)12-10-15)18(20)23-17-7-5-4-6-8-17/h4-12,20,22H,13-14H2,1-3H3/b20-18+.
What are the key properties of phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate?
phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate has a molecular weight of 328.48 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(2,2-dimethylpropyl)-N-[(4-hydroxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 3414606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).