S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate

C12H17NOS — CID 71444559

IUPACS-(2-methylpropyl) N-(2-methylphenyl)carbamothioate
SMILESCc1ccccc1NC(=O)SCC(C)C
InChIInChI=1S/C12H17NOS/c1-9(2)8-15-12(14)13-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyHSWPMKDZMOCMRW-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.92
Rot. Bonds3

About S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate

S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate (PubChem CID 71444559) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate.

Molecular Properties

Compound NameS-(2-methylpropyl) N-(2-methylphenyl)carbamothioate
PubChem CID71444559
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameS-(2-methylpropyl) N-(2-methylphenyl)carbamothioate
SMILESCc1ccccc1NC(=O)SCC(C)C
InChIInChI=1S/C12H17NOS/c1-9(2)8-15-12(14)13-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyHSWPMKDZMOCMRW-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.92
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

(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
[1-(2-methylanilino)-1-oxopropan-2-yl]-propylazanium chloride
CID 53262280
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
(2-methylphenyl)urea;phosphane
CID 175888509
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666
3-(ethylamino)-2-methyl-N-(2-methylphenyl)propanamide
CID 45097653
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569

Frequently Asked Questions

What is the IUPAC name of S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate?
The IUPAC name of S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate (CID 71444559) is S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate.
What is the SMILES notation for S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate?
The canonical SMILES for S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate is Cc1ccccc1NC(=O)SCC(C)C.
What is the InChIKey of S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate?
The InChIKey is HSWPMKDZMOCMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9(2)8-15-12(14)13-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,13,14).
What are the key properties of S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate?
S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate has a molecular weight of 223.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylpropyl) N-(2-methylphenyl)carbamothioate is sourced from PubChem (CID 71444559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).