1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea

C16H16N4O3S — CID 9256249

IUPAC1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N4O3S/c1-11-6-7-12(8-15(11)20(21)22)10-17-19-16(24)18-13-4-3-5-14(9-13)23-2/h3-10H,1-2H3,(H2,18,19,24)/b17-10-
InChIKeyXKMUFXMMYKNAMX-YVLHZVERSA-N
MW344.40 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea

1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea (PubChem CID 9256249) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
PubChem CID9256249
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N4O3S/c1-11-6-7-12(8-15(11)20(21)22)10-17-19-16(24)18-13-4-3-5-14(9-13)23-2/h3-10H,1-2H3,(H2,18,19,24)/b17-10-
InChIKeyXKMUFXMMYKNAMX-YVLHZVERSA-N
XLogP3.23
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
1-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
2-[2-methoxy-4-[(Z)-[(3-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7965917
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea (CID 9256249) is 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea is COc1cccc(NC(=S)N/N=C\c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is XKMUFXMMYKNAMX-YVLHZVERSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-11-6-7-12(8-15(11)20(21)22)10-17-19-16(24)18-13-4-3-5-14(9-13)23-2/h3-10H,1-2H3,(H2,18,19,24)/b17-10-.
What are the key properties of 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea?
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 344.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 9256249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).