1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

C14H12N4O4S — CID 135433256

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H12N4O4S/c19-12-6-5-9(7-13(12)20)8-15-17-14(23)16-10-3-1-2-4-11(10)18(21)22/h1-8,19-20H,(H2,16,17,23)/b15-8+
InChIKeyJWFMXPSDVRMODA-OVCLIPMQSA-N
MW332.34 g/mol
LogP2.33
Rot. Bonds4

About 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 135433256) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID135433256
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H12N4O4S/c19-12-6-5-9(7-13(12)20)8-15-17-14(23)16-10-3-1-2-4-11(10)18(21)22/h1-8,19-20H,(H2,16,17,23)/b15-8+
InChIKeyJWFMXPSDVRMODA-OVCLIPMQSA-N
XLogP2.33
TPSA120.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-3-(2-nitrophenyl)thiourea
CID 9675583
1-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-(2-nitrophenyl)thiourea
CID 135433243
3,4-Dihydroxybenzaldehyde {2-nitrophenyl}hydrazone
CID 135458685
3,4-Dihydroxybenzaldehyde 4-phenylthiosemicarbazone
CID 136786868
1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136961633
1-[(3-Ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 5194536
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135612469
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-nitrophenyl)thiourea
CID 136045856
1-[(3,4-Dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 5101744
1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 135683508
(2E)-2-(3,4-dihydroxybenzylidene)-N-phenylhydrazinecarboxamide
CID 135421670
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934376

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 135433256) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is JWFMXPSDVRMODA-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N4O4S/c19-12-6-5-9(7-13(12)20)8-15-17-14(23)16-10-3-1-2-4-11(10)18(21)22/h1-8,19-20H,(H2,16,17,23)/b15-8+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 332.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 135433256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).