1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea

C19H18N3O3PS — CID 4269235

IUPAC1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NP(=O)(Oc2ccccc2)Oc2ccccc2)nc1
InChIInChI=1S/C19H18N3O3PS/c1-15-12-13-18(20-14-15)21-19(27)22-26(23,24-16-8-4-2-5-9-16)25-17-10-6-3-7-11-17/h2-14H,1H3,(H2,20,21,22,23,27)
InChIKeyWDQMEFHBYBBLTE-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.94
Rot. Bonds6

About 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea

1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 4269235) has the molecular formula C19H18N3O3PS and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID4269235
Molecular FormulaC19H18N3O3PS
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NP(=O)(Oc2ccccc2)Oc2ccccc2)nc1
InChIInChI=1S/C19H18N3O3PS/c1-15-12-13-18(20-14-15)21-19(27)22-26(23,24-16-8-4-2-5-9-16)25-17-10-6-3-7-11-17/h2-14H,1H3,(H2,20,21,22,23,27)
InChIKeyWDQMEFHBYBBLTE-UHFFFAOYSA-N
XLogP4.94
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzhydryl-3-(5-methyl-2-pyridinyl)thiourea
CID 100664632
N-(5-methyl-2-pyridinyl)-2-phenoxy-2-phenylacetamide
CID 60543327
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-(4-fluorophenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 19686070
N,N'-bis(5-methyl-2-pyridinyl)-2-phenylpropanediamide
CID 3419355
1-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100707477
methyl 6-[(5-methyl-2-pyridinyl)carbamoyl]pyridine-2-carboxylate
CID 47325772
2-acetamido-N-(5-methyl-2-pyridinyl)benzamide
CID 3419265
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
N'-(5-methyl-2-pyridinyl)-N-(2-phenylethyl)oxamide
CID 44997210
N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]benzamide
CID 35022049

Frequently Asked Questions

What is the IUPAC name of 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea (CID 4269235) is 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea is Cc1ccc(NC(=S)NP(=O)(Oc2ccccc2)Oc2ccccc2)nc1.
What is the InChIKey of 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is WDQMEFHBYBBLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3O3PS/c1-15-12-13-18(20-14-15)21-19(27)22-26(23,24-16-8-4-2-5-9-16)25-17-10-6-3-7-11-17/h2-14H,1H3,(H2,20,21,22,23,27).
What are the key properties of 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea?
1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 399.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenoxyphosphoryl-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 4269235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).