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

C19H18N4O3S — CID 135730840

IUPAC1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)[nH]c3cc4c(cc23)OCCO4)c(C)c1
InChIInChI=1S/C19H18N4O3S/c1-10-3-4-13(11(2)7-10)21-19(27)23-22-17-12-8-15-16(26-6-5-25-15)9-14(12)20-18(17)24/h3-4,7-9,20,24H,5-6H2,1-2H3,(H,21,27)/b23-22+
InChIKeyWQFWFPDMGJUHKM-GHVJWSGMSA-N
MW382.45 g/mol
LogP4.74
Rot. Bonds2

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

1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea (PubChem CID 135730840) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea
PubChem CID135730840
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)[nH]c3cc4c(cc23)OCCO4)c(C)c1
InChIInChI=1S/C19H18N4O3S/c1-10-3-4-13(11(2)7-10)21-19(27)23-22-17-12-8-15-16(26-6-5-25-15)9-14(12)20-18(17)24/h3-4,7-9,20,24H,5-6H2,1-2H3,(H,21,27)/b23-22+
InChIKeyWQFWFPDMGJUHKM-GHVJWSGMSA-N
XLogP4.74
TPSA91.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea
CID 135731272
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733278
N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-2,5-dimethylbenzenesulfonamide
CID 135722923
N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-1,3-benzodioxole-5-carboxamide
CID 135710574
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-2-(2-methoxyphenoxy)acetamide
CID 135674756
9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol
CID 136666218
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
2-(1-adamantyl)-N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]acetamide
CID 135816254
8-[(2-nitrophenyl)diazenyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-ol
CID 135755077
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 3591015

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea (CID 135730840) is 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea is Cc1ccc(NC(=S)/N=N/c2c(O)[nH]c3cc4c(cc23)OCCO4)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea?
The InChIKey is WQFWFPDMGJUHKM-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-10-3-4-13(11(2)7-10)21-19(27)23-22-17-12-8-15-16(26-6-5-25-15)9-14(12)20-18(17)24/h3-4,7-9,20,24H,5-6H2,1-2H3,(H,21,27)/b23-22+.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea?
1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea has a molecular weight of 382.45 g/mol, XLogP of 4.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea is sourced from PubChem (CID 135730840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).