azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride

C21H50ClN13S — CID 172940754

IUPACazane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.NC(=S)N/N=C/c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H29N9S.ClH.4H3N.4H2/c22-18(31)28-23-15-16-7-9-17(10-8-16)24-19-25-20(29-11-3-1-4-12-29)27-21(26-19)30-13-5-2-6-14-30;;;;;;;;;/h7-10,15H,1-6,11-14H2,(H3,22,28,31)(H,24,25,26,27);1H;4*1H3;4*1H/b23-15+;;;;;;;;;
InChIKeyLUTWIKUXSWHNFD-JZZMAOBFSA-N
MW552.24 g/mol
LogP4.82
Rot. Bonds6

About azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride

azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride (PubChem CID 172940754) has the molecular formula C21H50ClN13S and a molecular weight of 552.24 g/mol. Its IUPAC name is azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Nameazane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride
PubChem CID172940754
Molecular FormulaC21H50ClN13S
Molecular Weight552.24 g/mol
Exact Mass551.37
IUPAC Nameazane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride
SMILESCl.N.N.N.N.NC(=S)N/N=C/c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H29N9S.ClH.4H3N.4H2/c22-18(31)28-23-15-16-7-9-17(10-8-16)24-19-25-20(29-11-3-1-4-12-29)27-21(26-19)30-13-5-2-6-14-30;;;;;;;;;/h7-10,15H,1-6,11-14H2,(H3,22,28,31)(H,24,25,26,27);1H;4*1H3;4*1H/b23-15+;;;;;;;;;
InChIKeyLUTWIKUXSWHNFD-JZZMAOBFSA-N
XLogP4.82
TPSA247.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.24
LogP ≤ 54.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-benzylideneamino]-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]benzamide
CID 155545896
azane;N-(4-methoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158450450
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
N-[4-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]acetamide
CID 7192885
[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] benzoate
CID 5340992
azane;N-(4-hexoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158226737

Frequently Asked Questions

What is the IUPAC name of azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride?
The IUPAC name of azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride (CID 172940754) is azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride.
What is the SMILES notation for azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride?
The canonical SMILES for azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride is Cl.N.N.N.N.NC(=S)N/N=C/c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride?
The InChIKey is LUTWIKUXSWHNFD-JZZMAOBFSA-N. The full InChI is InChI=1S/C21H29N9S.ClH.4H3N.4H2/c22-18(31)28-23-15-16-7-9-17(10-8-16)24-19-25-20(29-11-3-1-4-12-29)27-21(26-19)30-13-5-2-6-14-30;;;;;;;;;/h7-10,15H,1-6,11-14H2,(H3,22,28,31)(H,24,25,26,27);1H;4*1H3;4*1H/b23-15+;;;;;;;;;.
What are the key properties of azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride?
azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride has a molecular weight of 552.24 g/mol, XLogP of 4.82, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(E)-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]methylideneamino]thiourea;molecular hydrogen;hydrochloride is sourced from PubChem (CID 172940754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).