1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea

C18H25N4OPS2 — CID 7690019

IUPAC1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea
SMILESCC(C)(C)[P@@](=NC(=S)Nc1nccs1)(c1ccccc1)N1CCOCC1
InChIInChI=1S/C18H25N4OPS2/c1-18(2,3)24(15-7-5-4-6-8-15,22-10-12-23-13-11-22)21-16(25)20-17-19-9-14-26-17/h4-9,14H,10-13H2,1-3H3,(H,19,20,25)/t24-/m1/s1
InChIKeyNKYCIQRDQGVGAV-XMMPIXPASA-N
MW408.53 g/mol
LogP4.41
Rot. Bonds3

About 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea

1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 7690019) has the molecular formula C18H25N4OPS2 and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea
PubChem CID7690019
Molecular FormulaC18H25N4OPS2
Molecular Weight408.53 g/mol
Exact Mass408.12
IUPAC Name1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea
SMILESCC(C)(C)[P@@](=NC(=S)Nc1nccs1)(c1ccccc1)N1CCOCC1
InChIInChI=1S/C18H25N4OPS2/c1-18(2,3)24(15-7-5-4-6-8-15,22-10-12-23-13-11-22)21-16(25)20-17-19-9-14-26-17/h4-9,14H,10-13H2,1-3H3,(H,19,20,25)/t24-/m1/s1
InChIKeyNKYCIQRDQGVGAV-XMMPIXPASA-N
XLogP4.41
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea (CID 7690019) is 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea is CC(C)(C)[P@@](=NC(=S)Nc1nccs1)(c1ccccc1)N1CCOCC1.
What is the InChIKey of 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is NKYCIQRDQGVGAV-XMMPIXPASA-N. The full InChI is InChI=1S/C18H25N4OPS2/c1-18(2,3)24(15-7-5-4-6-8-15,22-10-12-23-13-11-22)21-16(25)20-17-19-9-14-26-17/h4-9,14H,10-13H2,1-3H3,(H,19,20,25)/t24-/m1/s1.
What are the key properties of 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea?
1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 408.53 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyl-morpholin-4-yl-phenyl-lambda5-phosphanylidene)-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 7690019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).