1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea

C21H35N6O2PS2 — CID 4227182

IUPAC1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea
SMILESCC(C)(C)P(=NC(=S)NNC(=S)NCc1ccccc1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H35N6O2PS2/c1-21(2,3)30(26-9-13-28-14-10-26,27-11-15-29-16-12-27)25-20(32)24-23-19(31)22-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,24,32)(H2,22,23,31)
InChIKeyJGYCNUCGGPKTQI-UHFFFAOYSA-N
MW498.66 g/mol
LogP2.93
Rot. Bonds4

About 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea

1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea (PubChem CID 4227182) has the molecular formula C21H35N6O2PS2 and a molecular weight of 498.66 g/mol. Its IUPAC name is 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea
PubChem CID4227182
Molecular FormulaC21H35N6O2PS2
Molecular Weight498.66 g/mol
Exact Mass498.20
IUPAC Name1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea
SMILESCC(C)(C)P(=NC(=S)NNC(=S)NCc1ccccc1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C21H35N6O2PS2/c1-21(2,3)30(26-9-13-28-14-10-26,27-11-15-29-16-12-27)25-20(32)24-23-19(31)22-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,24,32)(H2,22,23,31)
InChIKeyJGYCNUCGGPKTQI-UHFFFAOYSA-N
XLogP2.93
TPSA73.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]thiourea
CID 16823466
1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea
CID 8790783
1-benzyl-3-[(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 8768518
1-[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 4599435
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methylphenyl)thiourea
CID 4595013
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2-methylphenyl)thiourea
CID 23986718
1-benzyl-3-[[2-(2-morpholin-4-yl-1,3-thiazol-4-yl)acetyl]amino]thiourea
CID 8627730
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471
1-benzyl-3-(4-methylpiperazin-1-yl)thiourea
CID 3938242
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
1-benzyl-3-morpholin-4-ylurea
CID 107653208

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea?
The IUPAC name of 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea (CID 4227182) is 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea is CC(C)(C)P(=NC(=S)NNC(=S)NCc1ccccc1)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea?
The InChIKey is JGYCNUCGGPKTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N6O2PS2/c1-21(2,3)30(26-9-13-28-14-10-26,27-11-15-29-16-12-27)25-20(32)24-23-19(31)22-17-18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3,(H,24,32)(H2,22,23,31).
What are the key properties of 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea?
1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea has a molecular weight of 498.66 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea is sourced from PubChem (CID 4227182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).