N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide

C15H16FN3OS — CID 95330227

IUPACN,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide
SMILESC[C@H](SCCC(=O)N(CC#N)CC#N)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3OS/c1-12(13-2-4-14(16)5-3-13)21-11-6-15(20)19(9-7-17)10-8-18/h2-5,12H,6,9-11H2,1H3/t12-/m0/s1
InChIKeyQPMDCQARTBXRBO-LBPRGKRZSA-N
MW305.38 g/mol
LogP2.89
Rot. Bonds7

About N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide

N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide (PubChem CID 95330227) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide
PubChem CID95330227
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC NameN,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide
SMILESC[C@H](SCCC(=O)N(CC#N)CC#N)c1ccc(F)cc1
InChIInChI=1S/C15H16FN3OS/c1-12(13-2-4-14(16)5-3-13)21-11-6-15(20)19(9-7-17)10-8-18/h2-5,12H,6,9-11H2,1H3/t12-/m0/s1
InChIKeyQPMDCQARTBXRBO-LBPRGKRZSA-N
XLogP2.89
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N,N-diethyl-4-(4-fluorophenyl)butanamide
CID 112516955
2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 51078766
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
N-[2-[cyanomethyl(propyl)amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 86796409
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
(2R)-3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221129
N,N-dibutyl-3-(4-fluorophenyl)propanamide
CID 46906422
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
2-amino-N,N-bis(cyanomethyl)-2-(4-methylphenyl)acetamide
CID 106312020
N-[(2R)-2-cyanopropyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 94822045
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
(2R)-N-carbamoyl-2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide
CID 94217660

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide?
The IUPAC name of N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide (CID 95330227) is N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide?
The canonical SMILES for N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide is C[C@H](SCCC(=O)N(CC#N)CC#N)c1ccc(F)cc1.
What is the InChIKey of N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide?
The InChIKey is QPMDCQARTBXRBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-12(13-2-4-14(16)5-3-13)21-11-6-15(20)19(9-7-17)10-8-18/h2-5,12H,6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide?
N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide has a molecular weight of 305.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide is sourced from PubChem (CID 95330227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).