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

C19H26N8O2S — CID 16823466

IUPAC1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
SMILESS=C(NCc1ccccc1)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C19H26N8O2S/c30-19(20-14-15-4-2-1-3-5-15)25-24-16-21-17(26-6-10-28-11-7-26)23-18(22-16)27-8-12-29-13-9-27/h1-5H,6-14H2,(H2,20,25,30)(H,21,22,23,24)
InChIKeyUJKQLMXVMIIVNV-UHFFFAOYSA-N
MW430.54 g/mol
LogP0.54
Rot. Bonds6

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

1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea (PubChem CID 16823466) has the molecular formula C19H26N8O2S and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
PubChem CID16823466
Molecular FormulaC19H26N8O2S
Molecular Weight430.54 g/mol
Exact Mass430.19
IUPAC Name1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
SMILESS=C(NCc1ccccc1)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C19H26N8O2S/c30-19(20-14-15-4-2-1-3-5-15)25-24-16-21-17(26-6-10-28-11-7-26)23-18(22-16)27-8-12-29-13-9-27/h1-5H,6-14H2,(H2,20,25,30)(H,21,22,23,24)
InChIKeyUJKQLMXVMIIVNV-UHFFFAOYSA-N
XLogP0.54
TPSA99.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 18580125
2-anilino-N'-[4-[2-(2-anilinoacetyl)hydrazinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]acetohydrazide
CID 20994518
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-phenylthiourea
CID 124555504
1-benzyl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 8768518
1-benzyl-3-[[2-(2-morpholin-4-yl-1,3-thiazol-4-yl)acetyl]amino]thiourea
CID 8627730
2-[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-phenylethanone
CID 4567260
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
1-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782311
N-(benzylideneamino)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849563
N-benzyl-2-morpholin-4-yl-6-phenylpyrimidin-4-amine
CID 112935485
1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea
CID 4227182

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea (CID 16823466) is 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea is S=C(NCc1ccccc1)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
The InChIKey is UJKQLMXVMIIVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2S/c30-19(20-14-15-4-2-1-3-5-15)25-24-16-21-17(26-6-10-28-11-7-26)23-18(22-16)27-8-12-29-13-9-27/h1-5H,6-14H2,(H2,20,25,30)(H,21,22,23,24).
What are the key properties of 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea?
1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea has a molecular weight of 430.54 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea is sourced from PubChem (CID 16823466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).