methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid

C14H21NOS — CID 115170441

IUPACmethyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
SMILESCc1ccc(C(C)C)cc1CCN(C)C(=O)S
InChIInChI=1S/C14H21NOS/c1-10(2)12-6-5-11(3)13(9-12)7-8-15(4)14(16)17/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeySWSWPRWUTRLXBI-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.64
Rot. Bonds4

About methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid

methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid (PubChem CID 115170441) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
PubChem CID115170441
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Namemethyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid
SMILESCc1ccc(C(C)C)cc1CCN(C)C(=O)S
InChIInChI=1S/C14H21NOS/c1-10(2)12-6-5-11(3)13(9-12)7-8-15(4)14(16)17/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)
InChIKeySWSWPRWUTRLXBI-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
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

[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
CID 115228441
N-methyl-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propan-2-amine
CID 117044196
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194809
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]-2-oxopropanamide
CID 115175799
2-amino-N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115152451
3-chloro-N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115162579
1-N,2-dimethyl-1-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propane-1,2-diamine
CID 115136280
3-amino-N,2-dimethyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propanamide
CID 115153748
2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170407
(2-methyl-5-propan-2-ylphenyl)methanethiol
CID 21131530
3-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]-3-oxopropanoic acid
CID 115163540
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 117044047

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid?
The IUPAC name of methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid (CID 115170441) is methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid.
What is the SMILES notation for methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid?
The canonical SMILES for methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid is Cc1ccc(C(C)C)cc1CCN(C)C(=O)S.
What is the InChIKey of methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid?
The InChIKey is SWSWPRWUTRLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-10(2)12-6-5-11(3)13(9-12)7-8-15(4)14(16)17/h5-6,9-10H,7-8H2,1-4H3,(H,16,17).
What are the key properties of methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid?
methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid has a molecular weight of 251.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]carbamothioic S-acid is sourced from PubChem (CID 115170441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).