(7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate

C12H12N4O3S — CID 83082663

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H12N4O3S/c13-11(14)16-12(15)20-5-6-3-10(18)19-9-4-7(17)1-2-8(6)9/h1-4,17H,5H2,(H5,13,14,15,16)
InChIKeyMLFBGAFFBZDXHX-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.94
Rot. Bonds2

About (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate

(7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082663) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082663
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H12N4O3S/c13-11(14)16-12(15)20-5-6-3-10(18)19-9-4-7(17)1-2-8(6)9/h1-4,17H,5H2,(H5,13,14,15,16)
InChIKeyMLFBGAFFBZDXHX-UHFFFAOYSA-N
XLogP0.94
TPSA138.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one
CID 7877079
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-amino-3-[[(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 42605597
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7866692
4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 43249764
4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 138993163
4-amino-7-hydroxychromen-2-one
CID 5403605
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83082663) is (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is MLFBGAFFBZDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-11(14)16-12(15)20-5-6-3-10(18)19-9-4-7(17)1-2-8(6)9/h1-4,17H,5H2,(H5,13,14,15,16).
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 292.32 g/mol, XLogP of 0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).