(2-methyl-2-phenylpropyl)carbamothioic S-acid

C11H15NOS — CID 115170506

IUPAC(2-methyl-2-phenylpropyl)carbamothioic S-acid
SMILESCC(C)(CNC(=O)S)c1ccccc1
InChIInChI=1S/C11H15NOS/c1-11(2,8-12-10(13)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,12,13,14)
InChIKeyDOJNUCAPAIVODG-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.60
Rot. Bonds3

About (2-methyl-2-phenylpropyl)carbamothioic S-acid

(2-methyl-2-phenylpropyl)carbamothioic S-acid (PubChem CID 115170506) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is (2-methyl-2-phenylpropyl)carbamothioic S-acid.

Molecular Properties

Compound Name(2-methyl-2-phenylpropyl)carbamothioic S-acid
PubChem CID115170506
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name(2-methyl-2-phenylpropyl)carbamothioic S-acid
SMILESCC(C)(CNC(=O)S)c1ccccc1
InChIInChI=1S/C11H15NOS/c1-11(2,8-12-10(13)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,12,13,14)
InChIKeyDOJNUCAPAIVODG-UHFFFAOYSA-N
XLogP2.60
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-(2-methyl-2-phenylpropyl)acetamide
CID 115140248
1-methyl-3-(2-methyl-2-phenylpropyl)urea
CID 47166668
2-hydroxy-2-methyl-N-(2-methyl-2-phenylpropyl)propanamide
CID 115179031
[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
CID 115170564
1,1-dimethyl-3-(2-methyl-2-phenylpropyl)urea
CID 110459934
2-(methylamino)-N-(2-methyl-2-phenylpropyl)acetamide
CID 60986486
[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170588
1-benzyl-3-(2-methyl-2-phenylpropyl)urea
CID 38887064
N-(2-methyl-2-phenylpropyl)-2H-triazole-4-carboxamide
CID 47338743
1-(4-tert-butylphenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213276
3-(2-methyl-2-phenylpropyl)-1,1-dipropylurea
CID 113213255
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-phenylpropyl)carbamothioic S-acid?
The IUPAC name of (2-methyl-2-phenylpropyl)carbamothioic S-acid (CID 115170506) is (2-methyl-2-phenylpropyl)carbamothioic S-acid.
What is the SMILES notation for (2-methyl-2-phenylpropyl)carbamothioic S-acid?
The canonical SMILES for (2-methyl-2-phenylpropyl)carbamothioic S-acid is CC(C)(CNC(=O)S)c1ccccc1.
What is the InChIKey of (2-methyl-2-phenylpropyl)carbamothioic S-acid?
The InChIKey is DOJNUCAPAIVODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-11(2,8-12-10(13)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,12,13,14).
What are the key properties of (2-methyl-2-phenylpropyl)carbamothioic S-acid?
(2-methyl-2-phenylpropyl)carbamothioic S-acid has a molecular weight of 209.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-phenylpropyl)carbamothioic S-acid is sourced from PubChem (CID 115170506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).