1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea

C11H17N4O4PS — CID 5021610

IUPAC1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea
SMILESCCOP(=O)(NC(=S)NNC(=O)c1ccncc1)OCC
InChIInChI=1S/C11H17N4O4PS/c1-3-18-20(17,19-4-2)15-11(21)14-13-10(16)9-5-7-12-8-6-9/h5-8H,3-4H2,1-2H3,(H,13,16)(H2,14,15,17,21)
InChIKeyGBEQNYPURWKUMW-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.37
Rot. Bonds6

About 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea

1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea (PubChem CID 5021610) has the molecular formula C11H17N4O4PS and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea
PubChem CID5021610
Molecular FormulaC11H17N4O4PS
Molecular Weight332.32 g/mol
Exact Mass332.07
IUPAC Name1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea
SMILESCCOP(=O)(NC(=S)NNC(=O)c1ccncc1)OCC
InChIInChI=1S/C11H17N4O4PS/c1-3-18-20(17,19-4-2)15-11(21)14-13-10(16)9-5-7-12-8-6-9/h5-8H,3-4H2,1-2H3,(H,13,16)(H2,14,15,17,21)
InChIKeyGBEQNYPURWKUMW-UHFFFAOYSA-N
XLogP1.37
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N'-(4-ethoxybenzoyl)pyridine-4-carbohydrazide
CID 959949
methyl N-(pyridine-4-carbonylamino)carbamodithioate
CID 3000602
2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3302665
2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3291335
N'-(4-methylbenzoyl)pyridine-4-carbohydrazide
CID 788109
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
1-[(1S)-1-phenylethyl]-3-(pyridine-4-carbonylamino)thiourea
CID 7299485
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 5155338
2-chloro-4-methyl-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3298807
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
CID 134113820

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea?
The IUPAC name of 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea (CID 5021610) is 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea.
What is the SMILES notation for 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea?
The canonical SMILES for 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea is CCOP(=O)(NC(=S)NNC(=O)c1ccncc1)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea?
The InChIKey is GBEQNYPURWKUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N4O4PS/c1-3-18-20(17,19-4-2)15-11(21)14-13-10(16)9-5-7-12-8-6-9/h5-8H,3-4H2,1-2H3,(H,13,16)(H2,14,15,17,21).
What are the key properties of 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea?
1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea has a molecular weight of 332.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea is sourced from PubChem (CID 5021610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).