N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C26H30ClN7S — CID 4158039

IUPACN-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESClc1ccc(Sc2ccccc2C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C26H30ClN7S/c27-21-11-13-22(14-12-21)35-23-10-4-3-9-20(23)19-28-32-24-29-25(33-15-5-1-6-16-33)31-26(30-24)34-17-7-2-8-18-34/h3-4,9-14,19H,1-2,5-8,15-18H2,(H,29,30,31,32)
InChIKeyHYEMNJKTTFCIMC-UHFFFAOYSA-N
MW508.10 g/mol
LogP6.10
Rot. Bonds7

About N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 4158039) has the molecular formula C26H30ClN7S and a molecular weight of 508.10 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
PubChem CID4158039
Molecular FormulaC26H30ClN7S
Molecular Weight508.10 g/mol
Exact Mass507.20
IUPAC NameN-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESClc1ccc(Sc2ccccc2C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C26H30ClN7S/c27-21-11-13-22(14-12-21)35-23-10-4-3-9-20(23)19-28-32-24-29-25(33-15-5-1-6-16-33)31-26(30-24)34-17-7-2-8-18-34/h3-4,9-14,19H,1-2,5-8,15-18H2,(H,29,30,31,32)
InChIKeyHYEMNJKTTFCIMC-UHFFFAOYSA-N
XLogP6.10
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.10
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3801168
2-[(E)-[[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 169487947
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3256453
N-[3-(2-chlorophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 2844286
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 46495826
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361
4-N-(4-fluorophenyl)-2-N-[(E)-(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5334866
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962248
4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 136744794
4,6-di(piperidin-1-yl)-N-(pyridin-3-ylmethylideneamino)-1,3,5-triazin-2-amine
CID 3092737

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 4158039) is N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is Clc1ccc(Sc2ccccc2C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is HYEMNJKTTFCIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7S/c27-21-11-13-22(14-12-21)35-23-10-4-3-9-20(23)19-28-32-24-29-25(33-15-5-1-6-16-33)31-26(30-24)34-17-7-2-8-18-34/h3-4,9-14,19H,1-2,5-8,15-18H2,(H,29,30,31,32).
What are the key properties of N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 508.10 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 4158039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).