S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate

C12H16N2O2S2 — CID 58004919

IUPACS-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
SMILESCSC(=O)NCc1cccc(CNC(=O)SC)c1
InChIInChI=1S/C12H16N2O2S2/c1-17-11(15)13-7-9-4-3-5-10(6-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyAITUSDYQOUSESX-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.83
Rot. Bonds4

About S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate

S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate (PubChem CID 58004919) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
PubChem CID58004919
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC NameS-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
SMILESCSC(=O)NCc1cccc(CNC(=O)SC)c1
InChIInChI=1S/C12H16N2O2S2/c1-17-11(15)13-7-9-4-3-5-10(6-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyAITUSDYQOUSESX-UHFFFAOYSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate
CID 163420802
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
(3-ethylphenyl)methylurea
CID 70298508
1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 23563356
N'-[[3-[[[2-oxo-2-(propylamino)acetyl]amino]methyl]phenyl]methyl]-N-propyloxamide
CID 2901283
N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide
CID 118256362
ethane;1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 142017066
[3-(acetamidomethyl)phenyl]-methyltin
CID 59658577
N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 114302411
N-[[3-(hydroxymethyl)phenyl]methyl]-3-methyloxetane-3-carboxamide
CID 122559939
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate?
The IUPAC name of S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate (CID 58004919) is S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate.
What is the SMILES notation for S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate?
The canonical SMILES for S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate is CSC(=O)NCc1cccc(CNC(=O)SC)c1.
What is the InChIKey of S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate?
The InChIKey is AITUSDYQOUSESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-17-11(15)13-7-9-4-3-5-10(6-9)8-14-12(16)18-2/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate?
S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate has a molecular weight of 284.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate is sourced from PubChem (CID 58004919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).