S-(3-methylphenyl) N-cyclopropylcarbamothioate

C11H13NOS — CID 54518553

IUPACS-(3-methylphenyl) N-cyclopropylcarbamothioate
SMILESCc1cccc(SC(=O)NC2CC2)c1
InChIInChI=1S/C11H13NOS/c1-8-3-2-4-10(7-8)14-11(13)12-9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,12,13)
InChIKeyYOCVFKGHXGNTKV-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.96
Rot. Bonds2

About S-(3-methylphenyl) N-cyclopropylcarbamothioate

S-(3-methylphenyl) N-cyclopropylcarbamothioate (PubChem CID 54518553) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is S-(3-methylphenyl) N-cyclopropylcarbamothioate.

Molecular Properties

Compound NameS-(3-methylphenyl) N-cyclopropylcarbamothioate
PubChem CID54518553
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC NameS-(3-methylphenyl) N-cyclopropylcarbamothioate
SMILESCc1cccc(SC(=O)NC2CC2)c1
InChIInChI=1S/C11H13NOS/c1-8-3-2-4-10(7-8)14-11(13)12-9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,12,13)
InChIKeyYOCVFKGHXGNTKV-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.96
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

S-(3-methylphenyl) N-(2-methylcyclopentyl)carbamothioate
CID 22765102
(2R)-N-(cyclopropylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 94214646
S-[3-(2-methylpropyl)phenyl] N-cyclobutylcarbamothioate
CID 22765035
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
N-(4-bromocyclohexyl)-3-methylbenzamide
CID 114309120
1-N-cyclopropyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109043347
N-(4-aminocyclohexyl)-2-(3-methylphenyl)acetamide
CID 62387693
N-cyclooctyl-3-methylbenzamide
CID 966011
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
CID 86186049
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373

Frequently Asked Questions

What is the IUPAC name of S-(3-methylphenyl) N-cyclopropylcarbamothioate?
The IUPAC name of S-(3-methylphenyl) N-cyclopropylcarbamothioate (CID 54518553) is S-(3-methylphenyl) N-cyclopropylcarbamothioate.
What is the SMILES notation for S-(3-methylphenyl) N-cyclopropylcarbamothioate?
The canonical SMILES for S-(3-methylphenyl) N-cyclopropylcarbamothioate is Cc1cccc(SC(=O)NC2CC2)c1.
What is the InChIKey of S-(3-methylphenyl) N-cyclopropylcarbamothioate?
The InChIKey is YOCVFKGHXGNTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8-3-2-4-10(7-8)14-11(13)12-9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,12,13).
What are the key properties of S-(3-methylphenyl) N-cyclopropylcarbamothioate?
S-(3-methylphenyl) N-cyclopropylcarbamothioate has a molecular weight of 207.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylphenyl) N-cyclopropylcarbamothioate is sourced from PubChem (CID 54518553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).