[4-(2-methylpropyl)phenyl]carbamothioic S-acid

C11H15NOS — CID 115169658

IUPAC[4-(2-methylpropyl)phenyl]carbamothioic S-acid
SMILESCC(C)Cc1ccc(NC(=O)S)cc1
InChIInChI=1S/C11H15NOS/c1-8(2)7-9-3-5-10(6-4-9)12-11(13)14/h3-6,8H,7H2,1-2H3,(H2,12,13,14)
InChIKeyIDTYAVHZSFHPPK-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.35
Rot. Bonds3

About [4-(2-methylpropyl)phenyl]carbamothioic S-acid

[4-(2-methylpropyl)phenyl]carbamothioic S-acid (PubChem CID 115169658) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is [4-(2-methylpropyl)phenyl]carbamothioic S-acid.

Molecular Properties

Compound Name[4-(2-methylpropyl)phenyl]carbamothioic S-acid
PubChem CID115169658
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name[4-(2-methylpropyl)phenyl]carbamothioic S-acid
SMILESCC(C)Cc1ccc(NC(=O)S)cc1
InChIInChI=1S/C11H15NOS/c1-8(2)7-9-3-5-10(6-4-9)12-11(13)14/h3-6,8H,7H2,1-2H3,(H2,12,13,14)
InChIKeyIDTYAVHZSFHPPK-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
CID 115142143
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
2-[4-(2-methylpropyl)phenyl]ethylcarbamothioic S-acid
CID 115170240
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
3-amino-2-hydroxy-N-[4-(2-methylpropyl)phenyl]propanamide
CID 115180236
2-cyano-3-methyl-N-[4-(2-methylpropyl)phenyl]butanamide
CID 115188500
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
1-(aminomethyl)-N-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxamide
CID 115182510

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)phenyl]carbamothioic S-acid?
The IUPAC name of [4-(2-methylpropyl)phenyl]carbamothioic S-acid (CID 115169658) is [4-(2-methylpropyl)phenyl]carbamothioic S-acid.
What is the SMILES notation for [4-(2-methylpropyl)phenyl]carbamothioic S-acid?
The canonical SMILES for [4-(2-methylpropyl)phenyl]carbamothioic S-acid is CC(C)Cc1ccc(NC(=O)S)cc1.
What is the InChIKey of [4-(2-methylpropyl)phenyl]carbamothioic S-acid?
The InChIKey is IDTYAVHZSFHPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-8(2)7-9-3-5-10(6-4-9)12-11(13)14/h3-6,8H,7H2,1-2H3,(H2,12,13,14).
What are the key properties of [4-(2-methylpropyl)phenyl]carbamothioic S-acid?
[4-(2-methylpropyl)phenyl]carbamothioic S-acid has a molecular weight of 209.31 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)phenyl]carbamothioic S-acid is sourced from PubChem (CID 115169658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).