1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea

C18H23ClN8O2S — CID 18580125

IUPAC1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
SMILESS=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN8O2S/c19-13-1-3-14(4-2-13)20-18(30)25-24-15-21-16(26-5-9-28-10-6-26)23-17(22-15)27-7-11-29-12-8-27/h1-4H,5-12H2,(H2,20,25,30)(H,21,22,23,24)
InChIKeyWVEJMPLCTSRJIF-UHFFFAOYSA-N
MW450.96 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea

1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea (PubChem CID 18580125) has the molecular formula C18H23ClN8O2S and a molecular weight of 450.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
PubChem CID18580125
Molecular FormulaC18H23ClN8O2S
Molecular Weight450.96 g/mol
Exact Mass450.14
IUPAC Name1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
SMILESS=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN8O2S/c19-13-1-3-14(4-2-13)20-18(30)25-24-15-21-16(26-5-9-28-10-6-26)23-17(22-15)27-7-11-29-12-8-27/h1-4H,5-12H2,(H2,20,25,30)(H,21,22,23,24)
InChIKeyWVEJMPLCTSRJIF-UHFFFAOYSA-N
XLogP1.51
TPSA99.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', '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

1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea
CID 124555504
1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 16823466
1-(3,4-dimethylphenyl)-3-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 7192848
2-N-(4-chlorophenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 42477743
2-N-(4-chlorophenyl)-4-N-(4-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 7192046
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
2-N-(3-chloro-4-methylphenyl)-4-N-(4-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580181
4-fluoro-N'-(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)benzohydrazide
CID 50874129
2-anilino-N'-[4-[2-(2-anilinoacetyl)hydrazinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]acetohydrazide
CID 20994518
N-(5-chloro-2-methylphenyl)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine;hydrochloride
CID 45136694
4,6-dimorpholin-4-yl-N-(4-propan-2-ylphenyl)-1,3,5-triazin-2-amine;hydrochloride
CID 18580222
2-N-(4-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80751542

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea (CID 18580125) is 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea is S=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
The InChIKey is WVEJMPLCTSRJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN8O2S/c19-13-1-3-14(4-2-13)20-18(30)25-24-15-21-16(26-5-9-28-10-6-26)23-17(22-15)27-7-11-29-12-8-27/h1-4H,5-12H2,(H2,20,25,30)(H,21,22,23,24).
What are the key properties of 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea has a molecular weight of 450.96 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea is sourced from PubChem (CID 18580125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).