[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea

C12H11N3O3S — CID 936348

IUPAC[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESCOc1ccc2c(=O)c(C=NNC(N)=S)coc2c1
InChIInChI=1S/C12H11N3O3S/c1-17-8-2-3-9-10(4-8)18-6-7(11(9)16)5-14-15-12(13)19/h2-6H,1H3,(H3,13,15,19)
InChIKeyFGVNOXQRWCLSNC-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.97
Rot. Bonds3

About [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea

[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea (PubChem CID 936348) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
PubChem CID936348
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
SMILESCOc1ccc2c(=O)c(C=NNC(N)=S)coc2c1
InChIInChI=1S/C12H11N3O3S/c1-17-8-2-3-9-10(4-8)18-6-7(11(9)16)5-14-15-12(13)19/h2-6H,1H3,(H3,13,15,19)
InChIKeyFGVNOXQRWCLSNC-UHFFFAOYSA-N
XLogP0.97
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
CID 177382504
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
CID 6878010
7-methoxy-3-[(pyridin-2-ylhydrazinylidene)methyl]chromen-4-one
CID 70622612
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763
3-hydroxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide
CID 155490492
3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate
CID 139086784
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
CID 6953675
[(E)-(6,8-dibromo-7-hydroxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 139226565
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
CID 71657405
[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
N-(7-methoxy-4-oxochromen-3-yl)-2-oxoacetamide
CID 88798490
S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
CID 71656227

Frequently Asked Questions

What is the IUPAC name of [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea?
The IUPAC name of [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea (CID 936348) is [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea is COc1ccc2c(=O)c(C=NNC(N)=S)coc2c1.
What is the InChIKey of [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea?
The InChIKey is FGVNOXQRWCLSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-17-8-2-3-9-10(4-8)18-6-7(11(9)16)5-14-15-12(13)19/h2-6H,1H3,(H3,13,15,19).
What are the key properties of [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea?
[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea has a molecular weight of 277.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 936348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).