ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea

C23H23N3O3S — CID 143607705

IUPACethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea
SMILESCC.CNNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1
InChIInChI=1S/C21H17N3O3S.C2H6/c1-22-24-21(28)23-13-4-2-12(3-5-13)20-16-8-6-14(25)10-18(16)27-19-11-15(26)7-9-17(19)20;1-2/h2-11,22,25H,1H3,(H2,23,24,28);1-2H3
InChIKeyVXEZQPYZZHNVFN-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.72
Rot. Bonds3

About ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea

ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea (PubChem CID 143607705) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea.

Molecular Properties

Compound Nameethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea
PubChem CID143607705
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Nameethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea
SMILESCC.CNNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1
InChIInChI=1S/C21H17N3O3S.C2H6/c1-22-24-21(28)23-13-4-2-12(3-5-13)20-16-8-6-14(25)10-18(16)27-19-11-15(26)7-9-17(19)20;1-2/h2-11,22,25H,1H3,(H2,23,24,28);1-2H3
InChIKeyVXEZQPYZZHNVFN-UHFFFAOYSA-N
XLogP4.72
TPSA86.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
25,26,27,28-tetrahydroxy-23-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonate
CID 140660930
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
CID 90143795
1-[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-octylthiourea
CID 145371974
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(5-methyl-4-oxohexan-2-yl)carbamothioylamino]benzoic acid
CID 90141874
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea?
The IUPAC name of ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea (CID 143607705) is ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea.
What is the SMILES notation for ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea?
The canonical SMILES for ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea is CC.CNNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.
What is the InChIKey of ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea?
The InChIKey is VXEZQPYZZHNVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S.C2H6/c1-22-24-21(28)23-13-4-2-12(3-5-13)20-16-8-6-14(25)10-18(16)27-19-11-15(26)7-9-17(19)20;1-2/h2-11,22,25H,1H3,(H2,23,24,28);1-2H3.
What are the key properties of ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea?
ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea has a molecular weight of 421.52 g/mol, XLogP of 4.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-(methylamino)thiourea is sourced from PubChem (CID 143607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).