1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea

C21H26Cl2N3OPS — CID 23961809

IUPAC1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea
SMILESCC(C)(C)P(=NC(=S)Nc1ccc(Cl)cc1Cl)(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H26Cl2N3OPS/c1-21(2,3)28(17-7-5-4-6-8-17,26-11-13-27-14-12-26)25-20(29)24-19-10-9-16(22)15-18(19)23/h4-10,15H,11-14H2,1-3H3,(H,24,29)
InChIKeyMYHFNLQGEDOGCH-UHFFFAOYSA-N
MW470.41 g/mol
LogP6.26
Rot. Bonds3

About 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea

1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea (PubChem CID 23961809) has the molecular formula C21H26Cl2N3OPS and a molecular weight of 470.41 g/mol. Its IUPAC name is 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea
PubChem CID23961809
Molecular FormulaC21H26Cl2N3OPS
Molecular Weight470.41 g/mol
Exact Mass469.09
IUPAC Name1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea
SMILESCC(C)(C)P(=NC(=S)Nc1ccc(Cl)cc1Cl)(c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H26Cl2N3OPS/c1-21(2,3)28(17-7-5-4-6-8-17,26-11-13-27-14-12-26)25-20(29)24-19-10-9-16(22)15-18(19)23/h4-10,15H,11-14H2,1-3H3,(H,24,29)
InChIKeyMYHFNLQGEDOGCH-UHFFFAOYSA-N
XLogP6.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methoxyphenyl)thiourea
CID 23820411
(3Z)-1-(2,4-dichlorophenyl)-3-[(hydroxyamino)-(6-morpholin-4-ylpyrazin-2-yl)methylidene]thiourea
CID 170856383
2,4-dichloro-N-(morpholin-4-ylmethyl)aniline
CID 4525296
N-(2,4-dichlorophenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 17372749
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
N-(2,4-dichlorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 27825531
N-(2,4-dichlorophenyl)-3-morpholin-4-ylbutanamide
CID 3065025
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105994
1-benzyl-3-[[tert-butyl(dimorpholin-4-yl)-λ5-phosphanylidene]carbamothioylamino]thiourea
CID 4227182
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 78802162
(1E)-1-[(2,4-dichlorophenyl)hydrazinylidene]-1-morpholin-4-ylpropan-2-one
CID 17388030

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea (CID 23961809) is 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea is CC(C)(C)P(=NC(=S)Nc1ccc(Cl)cc1Cl)(c1ccccc1)N1CCOCC1.
What is the InChIKey of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is MYHFNLQGEDOGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N3OPS/c1-21(2,3)28(17-7-5-4-6-8-17,26-11-13-27-14-12-26)25-20(29)24-19-10-9-16(22)15-18(19)23/h4-10,15H,11-14H2,1-3H3,(H,24,29).
What are the key properties of 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea?
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 470.41 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 23961809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).