methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid

C13H19NO2S — CID 70600941

IUPACmethyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid
SMILESCSC(c1cccc(C(C)C)c1)N(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-9(2)10-6-5-7-11(8-10)12(17-4)14(3)13(15)16/h5-9,12H,1-4H3,(H,15,16)
InChIKeyHLESHAWVFMVHGQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.78
Rot. Bonds4

About methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid

methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid (PubChem CID 70600941) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid
PubChem CID70600941
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid
SMILESCSC(c1cccc(C(C)C)c1)N(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-9(2)10-6-5-7-11(8-10)12(17-4)14(3)13(15)16/h5-9,12H,1-4H3,(H,15,16)
InChIKeyHLESHAWVFMVHGQ-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid 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

methyl(1-phenylethyl)carbamic acid
CID 67062794
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
2-methyl-1-(3-propan-2-ylphenyl)propan-1-ol
CID 22486943
1,3-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174899363
N-benzyl-N-methyl-3-propan-2-ylaniline
CID 178169457
(2-fluoro-1-phenylpropyl)-methylcarbamic acid
CID 57373616
acetic acid;cumene
CID 172767405
[3-hydroxy-3-(3-propan-2-ylphenyl)cyclobutyl]-methylcarbamic acid
CID 166759832
methyl 2-amino-2-(3-propan-2-ylphenyl)acetate
CID 20824071
2-methyl-N-[1-(3-propan-2-ylphenyl)ethyl]propanamide
CID 177202302
benzene;methyl(propan-2-yl)carbamic acid
CID 174351923

Frequently Asked Questions

What is the IUPAC name of methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid?
The IUPAC name of methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid (CID 70600941) is methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid.
What is the SMILES notation for methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid?
The canonical SMILES for methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid is CSC(c1cccc(C(C)C)c1)N(C)C(=O)O.
What is the InChIKey of methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid?
The InChIKey is HLESHAWVFMVHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(2)10-6-5-7-11(8-10)12(17-4)14(3)13(15)16/h5-9,12H,1-4H3,(H,15,16).
What are the key properties of methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid?
methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid has a molecular weight of 253.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[methylsulfanyl-(3-propan-2-ylphenyl)methyl]carbamic acid is sourced from PubChem (CID 70600941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).