3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide

C14H16N2OS — CID 114182043

IUPAC3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESCSCc1cccc(C(=O)NCc2cc[nH]c2)c1
InChIInChI=1S/C14H16N2OS/c1-18-10-11-3-2-4-13(7-11)14(17)16-9-12-5-6-15-8-12/h2-8,15H,9-10H2,1H3,(H,16,17)
InChIKeyCPHYBIRQMXDCHI-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.81
Rot. Bonds5

About 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide

3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide (PubChem CID 114182043) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide
PubChem CID114182043
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESCSCc1cccc(C(=O)NCc2cc[nH]c2)c1
InChIInChI=1S/C14H16N2OS/c1-18-10-11-3-2-4-13(7-11)14(17)16-9-12-5-6-15-8-12/h2-8,15H,9-10H2,1H3,(H,16,17)
InChIKeyCPHYBIRQMXDCHI-UHFFFAOYSA-N
XLogP2.81
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetamido-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 110794149
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483484
N-[(2-chlorophenyl)methyl]-3-(methylsulfanylmethyl)benzamide
CID 9209764
3,4-dimethyl-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 110782670
N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 65031487
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
CID 60667719
(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 114006434
3-(methylsulfanylmethyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 143176255
3-(aminomethyl)-N-[2-(1H-pyrrol-3-yl)ethyl]benzamide
CID 115161194
N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
CID 104858070
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(methylsulfanylmethyl)benzamide
CID 9261943

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide (CID 114182043) is 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide is CSCc1cccc(C(=O)NCc2cc[nH]c2)c1.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide?
The InChIKey is CPHYBIRQMXDCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-18-10-11-3-2-4-13(7-11)14(17)16-9-12-5-6-15-8-12/h2-8,15H,9-10H2,1H3,(H,16,17).
What are the key properties of 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide?
3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide has a molecular weight of 260.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide is sourced from PubChem (CID 114182043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).