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

C14H14N4OS — CID 10755646

IUPAC1-benzyl-3-(pyridine-4-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccncc1
InChIInChI=1S/C14H14N4OS/c19-13(12-6-8-15-9-7-12)17-18-14(20)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)(H2,16,18,20)
InChIKeyXFSPROBIMFEXRO-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.39
Rot. Bonds3

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

1-benzyl-3-(pyridine-4-carbonylamino)thiourea (PubChem CID 10755646) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-benzyl-3-(pyridine-4-carbonylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(pyridine-4-carbonylamino)thiourea
PubChem CID10755646
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-benzyl-3-(pyridine-4-carbonylamino)thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccncc1
InChIInChI=1S/C14H14N4OS/c19-13(12-6-8-15-9-7-12)17-18-14(20)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)(H2,16,18,20)
InChIKeyXFSPROBIMFEXRO-UHFFFAOYSA-N
XLogP1.39
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3767
Nialamide
CID 4472
Iproniazid
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Acetylisoniazid
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Metazide
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N'-Cyclohexylideneisonicotinohydrazide
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N'-(4-fluorobenzylidene)isonicotinohydrazide
CID 6861407
4-Methylbenzaldehyde isonicotinoyl hydrazone
CID 9554862
N'-Isonicotinoylbenzohydrazide
CID 569538
1-Isonicotinoyl-4-(2-tolyl)thiosemicarbazide
CID 1534752
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(4-pyridylcarbonyl)hydrazine-1-carbothioamide
CID 2803204
Isonicotinic acid, cinnamylidenehydrazide
CID 6862358

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(pyridine-4-carbonylamino)thiourea?
The IUPAC name of 1-benzyl-3-(pyridine-4-carbonylamino)thiourea (CID 10755646) is 1-benzyl-3-(pyridine-4-carbonylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(pyridine-4-carbonylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(pyridine-4-carbonylamino)thiourea is O=C(NNC(=S)NCc1ccccc1)c1ccncc1.
What is the InChIKey of 1-benzyl-3-(pyridine-4-carbonylamino)thiourea?
The InChIKey is XFSPROBIMFEXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c19-13(12-6-8-15-9-7-12)17-18-14(20)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-benzyl-3-(pyridine-4-carbonylamino)thiourea?
1-benzyl-3-(pyridine-4-carbonylamino)thiourea has a molecular weight of 286.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(pyridine-4-carbonylamino)thiourea is sourced from PubChem (CID 10755646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).