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

C14H12N4O3S — CID 135612469

IUPAC1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C14H12N4O3S/c19-11-7-5-10(6-8-11)9-15-17-14(22)16-12-3-1-2-4-13(12)18(20)21/h1-9,19H,(H2,16,17,22)/b15-9+
InChIKeyDKNPSTNVDPKHRT-OQLLNIDSSA-N
MW316.34 g/mol
LogP2.62
Rot. Bonds4

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

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 135612469) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID135612469
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C14H12N4O3S/c19-11-7-5-10(6-8-11)9-15-17-14(22)16-12-3-1-2-4-13(12)18(20)21/h1-9,19H,(H2,16,17,22)/b15-9+
InChIKeyDKNPSTNVDPKHRT-OQLLNIDSSA-N
XLogP2.62
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
1-(2-nitrophenyl)-3-[[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135433256
4-Hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560361
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-3-(2-nitrophenyl)thiourea
CID 9675583
3,4-Dihydroxybenzaldehyde 4-phenylthiosemicarbazone
CID 136786868
Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-((4-nitrophenyl)methyl)-
CID 135499980
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135559909
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 135612488
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135827898
3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135927805
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136045855
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-nitrophenyl)thiourea
CID 136045856

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 135612469) is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is DKNPSTNVDPKHRT-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-11-7-5-10(6-8-11)9-15-17-14(22)16-12-3-1-2-4-13(12)18(20)21/h1-9,19H,(H2,16,17,22)/b15-9+.
What are the key properties of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 316.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 135612469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).