1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea

C15H13N5OS — CID 58338482

IUPAC1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1c[nH]c2ncccc12
InChIInChI=1S/C15H13N5OS/c21-14(12-9-17-13-11(12)7-4-8-16-13)19-20-15(22)18-10-5-2-1-3-6-10/h1-9H,(H,16,17)(H,19,21)(H2,18,20,22)
InChIKeyIJXOJGUMTHCBAG-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.19
Rot. Bonds2

About 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea

1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea (PubChem CID 58338482) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea
PubChem CID58338482
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1c[nH]c2ncccc12
InChIInChI=1S/C15H13N5OS/c21-14(12-9-17-13-11(12)7-4-8-16-13)19-20-15(22)18-10-5-2-1-3-6-10/h1-9H,(H,16,17)(H,19,21)(H2,18,20,22)
InChIKeyIJXOJGUMTHCBAG-UHFFFAOYSA-N
XLogP2.19
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea
CID 88646511
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
N-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475032
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
N-prop-2-enyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474918
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
(2-chlorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339358
N-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162838

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea?
The IUPAC name of 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea (CID 58338482) is 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea.
What is the SMILES notation for 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea?
The canonical SMILES for 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea is O=C(NNC(=S)Nc1ccccc1)c1c[nH]c2ncccc12.
What is the InChIKey of 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea?
The InChIKey is IJXOJGUMTHCBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c21-14(12-9-17-13-11(12)7-4-8-16-13)19-20-15(22)18-10-5-2-1-3-6-10/h1-9H,(H,16,17)(H,19,21)(H2,18,20,22).
What are the key properties of 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea?
1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea has a molecular weight of 311.37 g/mol, XLogP of 2.19, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonylamino)thiourea is sourced from PubChem (CID 58338482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).