methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid

C12H17NOS2 — CID 115170158

IUPACmethyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid
SMILESCC(C)Sc1ccc(CN(C)C(=O)S)cc1
InChIInChI=1S/C12H17NOS2/c1-9(2)16-11-6-4-10(5-7-11)8-13(3)12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyUBHOSXBYMNQSTE-UHFFFAOYSA-N
MW255.41 g/mol
LogP3.67
Rot. Bonds4

About methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid

methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid (PubChem CID 115170158) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol. Its IUPAC name is methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid.

Molecular Properties

Compound Namemethyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid
PubChem CID115170158
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Namemethyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid
SMILESCC(C)Sc1ccc(CN(C)C(=O)S)cc1
InChIInChI=1S/C12H17NOS2/c1-9(2)16-11-6-4-10(5-7-11)8-13(3)12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyUBHOSXBYMNQSTE-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
CID 115199439
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol
CID 115122230
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol
CID 110027589
N-methyl-N-(4-propan-2-ylsulfanylphenyl)-2-sulfanylacetamide
CID 115167080
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
2-[ethyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]ethanol
CID 110027526
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
2,3-dihydro-1H-inden-5-ylmethyl(methyl)carbamothioic S-acid
CID 115170087
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid?
The IUPAC name of methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid (CID 115170158) is methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid.
What is the SMILES notation for methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid?
The canonical SMILES for methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid is CC(C)Sc1ccc(CN(C)C(=O)S)cc1.
What is the InChIKey of methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid?
The InChIKey is UBHOSXBYMNQSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS2/c1-9(2)16-11-6-4-10(5-7-11)8-13(3)12(14)15/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid?
methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid has a molecular weight of 255.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid is sourced from PubChem (CID 115170158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).