N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide

C10H13NOS — CID 166478207

IUPACN-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide
SMILESCc1cc(CS)ccc1CNC=O
InChIInChI=1S/C10H13NOS/c1-8-4-9(6-13)2-3-10(8)5-11-7-12/h2-4,7,13H,5-6H2,1H3,(H,11,12)
InChIKeyAPABNIUGQRRKHF-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.67
Rot. Bonds4

About N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide

N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide (PubChem CID 166478207) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide
PubChem CID166478207
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameN-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide
SMILESCc1cc(CS)ccc1CNC=O
InChIInChI=1S/C10H13NOS/c1-8-4-9(6-13)2-3-10(8)5-11-7-12/h2-4,7,13H,5-6H2,1H3,(H,11,12)
InChIKeyAPABNIUGQRRKHF-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formaldehyde;N-[(2-methylphenyl)methyl]formamide
CID 143352574
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
N-[[4-(aminomethyl)-3-fluorophenyl]methyl]formamide
CID 118871355
N-[(5-methylthiophen-3-yl)methyl]formamide
CID 127006311
(Z)-4-amino-5-[(4-ethyl-2-methylphenyl)methylamino]pent-4-ene-2,3-dione;ethane
CID 143345198
N-[(4-chloro-2-fluoro-3-methylphenyl)methyl]formamide
CID 177272339
N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]formamide
CID 87457269
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
N-[[4-(hydroxymethyl)phenyl]methyl]formamide
CID 58613645
N-[(4-methylsulfinylphenyl)methyl]formamide
CID 144669609
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
N-benzylformamide
CID 139060556

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide?
The IUPAC name of N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide (CID 166478207) is N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide?
The canonical SMILES for N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide is Cc1cc(CS)ccc1CNC=O.
What is the InChIKey of N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide?
The InChIKey is APABNIUGQRRKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-8-4-9(6-13)2-3-10(8)5-11-7-12/h2-4,7,13H,5-6H2,1H3,(H,11,12).
What are the key properties of N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide?
N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide has a molecular weight of 195.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide is sourced from PubChem (CID 166478207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).