1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea

C21H16N4O4S — CID 3695354

IUPAC1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H16N4O4S/c26-20(23-24-21(30)22-13-6-5-7-14(12-13)25(27)28)19-15-8-1-3-10-17(15)29-18-11-4-2-9-16(18)19/h1-12,19H,(H,23,26)(H2,22,24,30)
InChIKeyILAIUBBJQJLCGL-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.85
Rot. Bonds3

About 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea

1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea (PubChem CID 3695354) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea
PubChem CID3695354
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H16N4O4S/c26-20(23-24-21(30)22-13-6-5-7-14(12-13)25(27)28)19-15-8-1-3-10-17(15)29-18-11-4-2-9-16(18)19/h1-12,19H,(H,23,26)(H2,22,24,30)
InChIKeyILAIUBBJQJLCGL-UHFFFAOYSA-N
XLogP3.85
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4111552
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea
CID 3520601
N-[3-(cyclopropanecarbonylamino)phenyl]-9H-xanthene-9-carboxamide
CID 46568463
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
CID 3719927
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-(3,5-dichloro-4-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17380427
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
The IUPAC name of 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea (CID 3695354) is 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea is O=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
The InChIKey is ILAIUBBJQJLCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c26-20(23-24-21(30)22-13-6-5-7-14(12-13)25(27)28)19-15-8-1-3-10-17(15)29-18-11-4-2-9-16(18)19/h1-12,19H,(H,23,26)(H2,22,24,30).
What are the key properties of 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea?
1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea has a molecular weight of 420.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea is sourced from PubChem (CID 3695354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).