S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate

C12H17NOS — CID 4606639

IUPACS-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate
SMILESCc1ccc(NC(=O)SC(C)C)c(C)c1
InChIInChI=1S/C12H17NOS/c1-8(2)15-12(14)13-11-6-5-9(3)7-10(11)4/h5-8H,1-4H3,(H,13,14)
InChIKeyYZROTAYLOZZGBN-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.98
Rot. Bonds2

About S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate

S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate (PubChem CID 4606639) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate.

Molecular Properties

Compound NameS-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate
PubChem CID4606639
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate
SMILESCc1ccc(NC(=O)SC(C)C)c(C)c1
InChIInChI=1S/C12H17NOS/c1-8(2)15-12(14)13-11-6-5-9(3)7-10(11)4/h5-8H,1-4H3,(H,13,14)
InChIKeyYZROTAYLOZZGBN-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
N-(2,4-dimethylphenyl)carbamoyl fluoride
CID 88833294
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
(2R)-N-(2,4-dimethylphenyl)-2-phenylsulfanylpropanamide
CID 846798
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
1-N-(2,4-dimethylphenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043157
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506
2-(2,4-dimethylanilino)propanoic acid
CID 13138173
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
N'-(2,4-dimethylphenyl)-N-[(2S)-2-hydroxypropyl]oxamide
CID 7033220
1-(2,4-dimethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991287

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate?
The IUPAC name of S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate (CID 4606639) is S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate.
What is the SMILES notation for S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate?
The canonical SMILES for S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate is Cc1ccc(NC(=O)SC(C)C)c(C)c1.
What is the InChIKey of S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate?
The InChIKey is YZROTAYLOZZGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(2)15-12(14)13-11-6-5-9(3)7-10(11)4/h5-8H,1-4H3,(H,13,14).
What are the key properties of S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate?
S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate has a molecular weight of 223.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl N-(2,4-dimethylphenyl)carbamothioate is sourced from PubChem (CID 4606639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).