3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine

C24H26ClN3OS — CID 143020357

IUPAC3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine
SMILESCNOCc1ccccc1.N#Cc1cccc(C(CNS)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2S.C8H11NO/c17-16-6-4-12(5-7-16)8-15(11-19-20)14-3-1-2-13(9-14)10-18;1-9-10-7-8-5-3-2-4-6-8/h1-7,9,15,19-20H,8,11H2;2-6,9H,7H2,1H3
InChIKeyZSZFZFPOLYZLDH-UHFFFAOYSA-N
MW440.01 g/mol
LogP5.31
Rot. Bonds8

About 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine

3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine (PubChem CID 143020357) has the molecular formula C24H26ClN3OS and a molecular weight of 440.01 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine
PubChem CID143020357
Molecular FormulaC24H26ClN3OS
Molecular Weight440.01 g/mol
Exact Mass439.15
IUPAC Name3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine
SMILESCNOCc1ccccc1.N#Cc1cccc(C(CNS)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2S.C8H11NO/c17-16-6-4-12(5-7-16)8-15(11-19-20)14-3-1-2-13(9-14)10-18;1-9-10-7-8-5-3-2-4-6-8/h1-7,9,15,19-20H,8,11H2;2-6,9H,7H2,1H3
InChIKeyZSZFZFPOLYZLDH-UHFFFAOYSA-N
XLogP5.31
TPSA57.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile
CID 143020370
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
2-(4-chlorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441799
3-(4-chlorophenyl)-2-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79440300
[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate
CID 25033419
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 69330564

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine (CID 143020357) is 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine is CNOCc1ccccc1.N#Cc1cccc(C(CNS)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine?
The InChIKey is ZSZFZFPOLYZLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S.C8H11NO/c17-16-6-4-12(5-7-16)8-15(11-19-20)14-3-1-2-13(9-14)10-18;1-9-10-7-8-5-3-2-4-6-8/h1-7,9,15,19-20H,8,11H2;2-6,9H,7H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine?
3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine has a molecular weight of 440.01 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-(sulfanylamino)propan-2-yl]benzonitrile;N-phenylmethoxymethanamine is sourced from PubChem (CID 143020357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).