1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea

C18H16N4O4S — CID 135731272

IUPAC1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)/N=N/c1c(O)[nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C18H16N4O4S/c1-24-13-5-3-2-4-11(13)20-18(27)22-21-16-10-8-14-15(26-7-6-25-14)9-12(10)19-17(16)23/h2-5,8-9,19,23H,6-7H2,1H3,(H,20,27)/b22-21+
InChIKeyWECVGLXONKZGBQ-QURGRASLSA-N
MW384.42 g/mol
LogP4.13
Rot. Bonds3

About 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea

1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea (PubChem CID 135731272) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea
PubChem CID135731272
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)/N=N/c1c(O)[nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C18H16N4O4S/c1-24-13-5-3-2-4-11(13)20-18(27)22-21-16-10-8-14-15(26-7-6-25-14)9-12(10)19-17(16)23/h2-5,8-9,19,23H,6-7H2,1H3,(H,20,27)/b22-21+
InChIKeyWECVGLXONKZGBQ-QURGRASLSA-N
XLogP4.13
TPSA100.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-2-(2-methoxyphenoxy)acetamide
CID 135674756
N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3,4,5-trimethoxybenzamide
CID 135710506
N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-1H-pyrrole-2-carboxamide
CID 135771128
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 135731027
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
CID 135763300
2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide
CID 135816254
N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-2,5-dimethylbenzenesulfonamide
CID 135722923
(3S)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-1,1-dioxothiolane-3-carboxamide
CID 135817876
1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 173009127
3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1437534
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902

Frequently Asked Questions

What is the IUPAC name of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea (CID 135731272) is 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)/N=N/c1c(O)[nH]c2cc3c(cc12)OCCO3.
What is the InChIKey of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is WECVGLXONKZGBQ-QURGRASLSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-24-13-5-3-2-4-11(13)20-18(27)22-21-16-10-8-14-15(26-7-6-25-14)9-12(10)19-17(16)23/h2-5,8-9,19,23H,6-7H2,1H3,(H,20,27)/b22-21+.
What are the key properties of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea?
1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 384.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 135731272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).