N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide

C14H15N3OS — CID 17310338

IUPACN,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C14H15N3OS/c1-2-11-19-13-6-4-3-5-12(13)14(18)17(9-7-15)10-8-16/h3-6H,2,9-11H2,1H3
InChIKeyDHWUETLYJOQMGE-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.68
Rot. Bonds6

About N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide

N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide (PubChem CID 17310338) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
PubChem CID17310338
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC NameN,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
SMILESCCCSc1ccccc1C(=O)N(CC#N)CC#N
InChIInChI=1S/C14H15N3OS/c1-2-11-19-13-6-4-3-5-12(13)14(18)17(9-7-15)10-8-16/h3-6H,2,9-11H2,1H3
InChIKeyDHWUETLYJOQMGE-UHFFFAOYSA-N
XLogP2.68
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide (CID 17310338) is N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide is CCCSc1ccccc1C(=O)N(CC#N)CC#N.
What is the InChIKey of N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide?
The InChIKey is DHWUETLYJOQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-11-19-13-6-4-3-5-12(13)14(18)17(9-7-15)10-8-16/h3-6H,2,9-11H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide?
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide has a molecular weight of 273.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide is sourced from PubChem (CID 17310338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).