1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea

C18H18N4O4S — CID 173009127

IUPAC1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)N=Nc2[nH]c3ccccc3c2O)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4S/c1-24-13-8-10(9-14(25-2)16(13)26-3)19-18(27)22-21-17-15(23)11-6-4-5-7-12(11)20-17/h4-9,20,23H,1-3H3,(H,19,27)
InChIKeyTYWUMLVFSDOXOI-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.38
Rot. Bonds5

About 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea

1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 173009127) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID173009127
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)N=Nc2[nH]c3ccccc3c2O)cc(OC)c1OC
InChIInChI=1S/C18H18N4O4S/c1-24-13-8-10(9-14(25-2)16(13)26-3)19-18(27)22-21-17-15(23)11-6-4-5-7-12(11)20-17/h4-9,20,23H,1-3H3,(H,19,27)
InChIKeyTYWUMLVFSDOXOI-UHFFFAOYSA-N
XLogP4.38
TPSA100.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.38
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

1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4305601
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea
CID 4650752
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
CID 135801219
1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 5226108
1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea
CID 135731272
N-[1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4839218
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
CID 716487

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea (CID 173009127) is 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)N=Nc2[nH]c3ccccc3c2O)cc(OC)c1OC.
What is the InChIKey of 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is TYWUMLVFSDOXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-24-13-8-10(9-14(25-2)16(13)26-3)19-18(27)22-21-17-15(23)11-6-4-5-7-12(11)20-17/h4-9,20,23H,1-3H3,(H,19,27).
What are the key properties of 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea?
1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 386.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 173009127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).