1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea

C15H16BrN3O3S2 — CID 135894444

IUPAC1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1c(O)c(Br)c2oc(C)cc(=S)c2c1OC
InChIInChI=1S/C15H16BrN3O3S2/c1-4-17-15(24)19-18-6-8-12(20)11(16)14-10(13(8)21-3)9(23)5-7(2)22-14/h5-6,20H,4H2,1-3H3,(H2,17,19,24)/b18-6+
InChIKeyZLKZRAGYBYQDDV-NGYBGAFCSA-N
MW430.35 g/mol
LogP3.77
Rot. Bonds4

About 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea

1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea (PubChem CID 135894444) has the molecular formula C15H16BrN3O3S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea
PubChem CID135894444
Molecular FormulaC15H16BrN3O3S2
Molecular Weight430.35 g/mol
Exact Mass428.98
IUPAC Name1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1c(O)c(Br)c2oc(C)cc(=S)c2c1OC
InChIInChI=1S/C15H16BrN3O3S2/c1-4-17-15(24)19-18-6-8-12(20)11(16)14-10(13(8)21-3)9(23)5-7(2)22-14/h5-6,20H,4H2,1-3H3,(H2,17,19,24)/b18-6+
InChIKeyZLKZRAGYBYQDDV-NGYBGAFCSA-N
XLogP3.77
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 135894441
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate
CID 139079977
1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea
CID 5197013
1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3582304
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137157534
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea (CID 135894444) is 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1c(O)c(Br)c2oc(C)cc(=S)c2c1OC.
What is the InChIKey of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea?
The InChIKey is ZLKZRAGYBYQDDV-NGYBGAFCSA-N. The full InChI is InChI=1S/C15H16BrN3O3S2/c1-4-17-15(24)19-18-6-8-12(20)11(16)14-10(13(8)21-3)9(23)5-7(2)22-14/h5-6,20H,4H2,1-3H3,(H2,17,19,24)/b18-6+.
What are the key properties of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea?
1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea has a molecular weight of 430.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 135894444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).