[(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea

C11H14N4O2S — CID 176918136

IUPAC[(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea
SMILESCOc1ccc(/C(=N/NC(N)=S)C(C)=O)c(N)c1
InChIInChI=1S/C11H14N4O2S/c1-6(16)10(14-15-11(13)18)8-4-3-7(17-2)5-9(8)12/h3-5H,12H2,1-2H3,(H3,13,15,18)/b14-10+
InChIKeyYSCKHKXEGLPDLV-GXDHUFHOSA-N
MW266.33 g/mol
LogP0.40
Rot. Bonds4

About [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea

[(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea (PubChem CID 176918136) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea
PubChem CID176918136
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name[(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea
SMILESCOc1ccc(/C(=N/NC(N)=S)C(C)=O)c(N)c1
InChIInChI=1S/C11H14N4O2S/c1-6(16)10(14-15-11(13)18)8-4-3-7(17-2)5-9(8)12/h3-5H,12H2,1-2H3,(H3,13,15,18)/b14-10+
InChIKeyYSCKHKXEGLPDLV-GXDHUFHOSA-N
XLogP0.40
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 156713473
2-amino-4-methoxy-N-propan-2-ylbenzamide
CID 14274445
2-amino-N-hydroxy-4-methoxybenzamide
CID 115413301
[(Z)-1-(2-fluoro-4-methoxyphenyl)ethylideneamino]urea
CID 137320304
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methoxybenzamide
CID 107218626
2-amino-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 83385991
N-(3-acetamidophenyl)-2-amino-4-methoxybenzamide
CID 82546305
2-amino-1-(2-amino-4-methoxyphenyl)ethanone
CID 105438694
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]propanoic acid
CID 96696434
2-amino-5-methoxybenzamide;ethane
CID 142071126
1-(2-amino-4-methoxyphenyl)-2,2-dichloroethanone
CID 45117929
2-amino-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 82721345

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea?
The IUPAC name of [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea (CID 176918136) is [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea?
The canonical SMILES for [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea is COc1ccc(/C(=N/NC(N)=S)C(C)=O)c(N)c1.
What is the InChIKey of [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea?
The InChIKey is YSCKHKXEGLPDLV-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-6(16)10(14-15-11(13)18)8-4-3-7(17-2)5-9(8)12/h3-5H,12H2,1-2H3,(H3,13,15,18)/b14-10+.
What are the key properties of [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea?
[(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea has a molecular weight of 266.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(2-amino-4-methoxyphenyl)-2-oxopropylidene]amino]thiourea is sourced from PubChem (CID 176918136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).