1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

C15H14N4O4S — CID 4525471

IUPAC1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2ccccc2[N+](=O)[O-])cc1O
InChIInChI=1S/C15H14N4O4S/c1-23-14-7-6-10(8-13(14)20)9-16-18-15(24)17-11-4-2-3-5-12(11)19(21)22/h2-9,20H,1H3,(H2,17,18,24)
InChIKeyBTFZMLMPBYKRGU-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.63
Rot. Bonds5

About 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 4525471) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID4525471
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCOc1ccc(C=NNC(=S)Nc2ccccc2[N+](=O)[O-])cc1O
InChIInChI=1S/C15H14N4O4S/c1-23-14-7-6-10(8-13(14)20)9-16-18-15(24)17-11-4-2-3-5-12(11)19(21)22/h2-9,20H,1H3,(H2,17,18,24)
InChIKeyBTFZMLMPBYKRGU-UHFFFAOYSA-N
XLogP2.63
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
CID 7934371
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 6010282
1-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
2-methoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135559917
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
CID 5218623
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 4525471) is 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is COc1ccc(C=NNC(=S)Nc2ccccc2[N+](=O)[O-])cc1O.
What is the InChIKey of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is BTFZMLMPBYKRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-23-14-7-6-10(8-13(14)20)9-16-18-15(24)17-11-4-2-3-5-12(11)19(21)22/h2-9,20H,1H3,(H2,17,18,24).
What are the key properties of 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 346.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 4525471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).