N-[(4-methylphenyl)methyl]-2-phenylethanethioamide

C16H17NS — CID 102012463

IUPACN-[(4-methylphenyl)methyl]-2-phenylethanethioamide
SMILESCc1ccc(CNC(=S)Cc2ccccc2)cc1
InChIInChI=1S/C16H17NS/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18)
InChIKeyAOICQZOVVWKSDU-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.65
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-phenylethanethioamide

N-[(4-methylphenyl)methyl]-2-phenylethanethioamide (PubChem CID 102012463) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-phenylethanethioamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-phenylethanethioamide
PubChem CID102012463
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC NameN-[(4-methylphenyl)methyl]-2-phenylethanethioamide
SMILESCc1ccc(CNC(=S)Cc2ccccc2)cc1
InChIInChI=1S/C16H17NS/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18)
InChIKeyAOICQZOVVWKSDU-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid
CID 19858409
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
N-benzylethanethioamide
CID 3598879
1-amino-3-benzyl-1-(4-methylphenyl)thiourea
CID 139229591
(4-methylphenyl)methylthiourea;hydrochloride
CID 22226303
N-benzylacetamide;toluene
CID 175498463
N-benzyl-4-oxopentanethioamide
CID 141297751
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-benzyl-3-[(4-methylphenyl)methylamino]propanamide
CID 109018747
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-phenylethanethioamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-phenylethanethioamide (CID 102012463) is N-[(4-methylphenyl)methyl]-2-phenylethanethioamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-phenylethanethioamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-phenylethanethioamide is Cc1ccc(CNC(=S)Cc2ccccc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-phenylethanethioamide?
The InChIKey is AOICQZOVVWKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18).
What are the key properties of N-[(4-methylphenyl)methyl]-2-phenylethanethioamide?
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide has a molecular weight of 255.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-phenylethanethioamide is sourced from PubChem (CID 102012463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).