[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid

C12H17NOS2 — CID 115170564

IUPAC[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
SMILESCSc1ccc(C(C)(C)CNC(=O)S)cc1
InChIInChI=1S/C12H17NOS2/c1-12(2,8-13-11(14)15)9-4-6-10(16-3)7-5-9/h4-7H,8H2,1-3H3,(H2,13,14,15)
InChIKeyDMTCSMYOCPHWKA-UHFFFAOYSA-N
MW255.41 g/mol
LogP3.33
Rot. Bonds4

About [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid

[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid (PubChem CID 115170564) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
PubChem CID115170564
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Name[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
SMILESCSc1ccc(C(C)(C)CNC(=O)S)cc1
InChIInChI=1S/C12H17NOS2/c1-12(2,8-13-11(14)15)9-4-6-10(16-3)7-5-9/h4-7H,8H2,1-3H3,(H2,13,14,15)
InChIKeyDMTCSMYOCPHWKA-UHFFFAOYSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-N-[2-methyl-2-(4-methylsulfanylphenyl)propyl]acetamide
CID 115151844
(2-methyl-2-phenylpropyl)carbamothioic S-acid
CID 115170506
N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine
CID 115263682
[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamic acid
CID 115171438
N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide
CID 115194275
[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170588
[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170590
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
CID 115170573
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfanylbenzamide
CID 113239555
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-sulfanylacetamide
CID 115167558
[2-methyl-2-(4-methylphenyl)propyl]carbamoylazanide;ruthenium(1+)
CID 142973882

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid?
The IUPAC name of [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid (CID 115170564) is [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid.
What is the SMILES notation for [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid?
The canonical SMILES for [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid is CSc1ccc(C(C)(C)CNC(=O)S)cc1.
What is the InChIKey of [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid?
The InChIKey is DMTCSMYOCPHWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-12(2,8-13-11(14)15)9-4-6-10(16-3)7-5-9/h4-7H,8H2,1-3H3,(H2,13,14,15).
What are the key properties of [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid?
[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid has a molecular weight of 255.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid is sourced from PubChem (CID 115170564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).