1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea

C16H15N5O2S — CID 6012584

IUPAC1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea
SMILESNNC(=S)N/N=C(/CC1OC(=O)c2ccccc21)c1cccnc1
InChIInChI=1S/C16H15N5O2S/c17-19-16(24)21-20-13(10-4-3-7-18-9-10)8-14-11-5-1-2-6-12(11)15(22)23-14/h1-7,9,14H,8,17H2,(H2,19,21,24)/b20-13-
InChIKeyCCGRYUSOKHFZJL-MOSHPQCFSA-N
MW341.40 g/mol
LogP1.43
Rot. Bonds4

About 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea

1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea (PubChem CID 6012584) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea.

Molecular Properties

Compound Name1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea
PubChem CID6012584
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea
SMILESNNC(=S)N/N=C(/CC1OC(=O)c2ccccc21)c1cccnc1
InChIInChI=1S/C16H15N5O2S/c17-19-16(24)21-20-13(10-4-3-7-18-9-10)8-14-11-5-1-2-6-12(11)15(22)23-14/h1-7,9,14H,8,17H2,(H2,19,21,24)/b20-13-
InChIKeyCCGRYUSOKHFZJL-MOSHPQCFSA-N
XLogP1.43
TPSA101.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea
CID 3004264
3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381156
(2E,3R)-2-(aminocarbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)-3-nitro-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]propanamide
CID 92531150
N-cyclopropyl-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 7986718
N-[(4-imidazol-1-ylphenyl)methyl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 167837508
N-[(2R)-1-methoxypropan-2-yl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 94796777
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
CID 54341151
4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
CID 66550928
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2731394

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea?
The IUPAC name of 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea (CID 6012584) is 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea.
What is the SMILES notation for 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea?
The canonical SMILES for 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea is NNC(=S)N/N=C(/CC1OC(=O)c2ccccc21)c1cccnc1.
What is the InChIKey of 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea?
The InChIKey is CCGRYUSOKHFZJL-MOSHPQCFSA-N. The full InChI is InChI=1S/C16H15N5O2S/c17-19-16(24)21-20-13(10-4-3-7-18-9-10)8-14-11-5-1-2-6-12(11)15(22)23-14/h1-7,9,14H,8,17H2,(H2,19,21,24)/b20-13-.
What are the key properties of 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea?
1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea has a molecular weight of 341.40 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(Z)-[2-(3-oxo-1H-2-benzofuran-1-yl)-1-pyridin-3-ylethylidene]amino]thiourea is sourced from PubChem (CID 6012584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).