2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine

C24H28N4S — CID 3099412

IUPAC2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine
SMILESCCCCCc1ccc(C(C)=NNc2ccnc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C24H28N4S/c1-3-4-6-9-20-12-14-22(15-13-20)19(2)27-28-23-16-17-25-24(26-23)29-18-21-10-7-5-8-11-21/h5,7-8,10-17H,3-4,6,9,18H2,1-2H3,(H,25,26,28)
InChIKeyZRYBDABARRFNMP-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.34
Rot. Bonds10

About 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine

2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine (PubChem CID 3099412) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine
PubChem CID3099412
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine
SMILESCCCCCc1ccc(C(C)=NNc2ccnc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C24H28N4S/c1-3-4-6-9-20-12-14-22(15-13-20)19(2)27-28-23-16-17-25-24(26-23)29-18-21-10-7-5-8-11-21/h5,7-8,10-17H,3-4,6,9,18H2,1-2H3,(H,25,26,28)
InChIKeyZRYBDABARRFNMP-UHFFFAOYSA-N
XLogP6.34
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-1-(4-pentylphenyl)ethylideneamino]furan-2-carboxamide
CID 6105123
4-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136831568
hexylbenzene;hydrogen peroxide
CID 90001206
CID 70103153
CID 70103153
octaoctacontylbenzene
CID 165359374
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
N-[1-(4-phenylphenyl)ethylideneamino]pyridin-2-amine
CID 3582287
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
(NZ)-N-[(2-benzylsulfanylpyrimidin-4-yl)methylidene]hydroxylamine
CID 135910618

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine?
The IUPAC name of 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine (CID 3099412) is 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine?
The canonical SMILES for 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine is CCCCCc1ccc(C(C)=NNc2ccnc(SCc3ccccc3)n2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine?
The InChIKey is ZRYBDABARRFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c1-3-4-6-9-20-12-14-22(15-13-20)19(2)27-28-23-16-17-25-24(26-23)29-18-21-10-7-5-8-11-21/h5,7-8,10-17H,3-4,6,9,18H2,1-2H3,(H,25,26,28).
What are the key properties of 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine?
2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine has a molecular weight of 404.58 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1-(4-pentylphenyl)ethylideneamino]pyrimidin-4-amine is sourced from PubChem (CID 3099412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).