3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea

C18H20N4O4S — CID 9174421

IUPAC3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
SMILESCOc1cc(/C=N\N(C)C(=S)NCc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O4S/c1-21(18(27)19-11-13-7-5-4-6-8-13)20-12-14-9-16(25-2)17(26-3)10-15(14)22(23)24/h4-10,12H,11H2,1-3H3,(H,19,27)/b20-12-
InChIKeyJKJFQFSQQJJFKI-NDENLUEZSA-N
MW388.45 g/mol
LogP2.95
Rot. Bonds7

About 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea

3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea (PubChem CID 9174421) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
PubChem CID9174421
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
SMILESCOc1cc(/C=N\N(C)C(=S)NCc2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O4S/c1-21(18(27)19-11-13-7-5-4-6-8-13)20-12-14-9-16(25-2)17(26-3)10-15(14)22(23)24/h4-10,12H,11H2,1-3H3,(H,19,27)/b20-12-
InChIKeyJKJFQFSQQJJFKI-NDENLUEZSA-N
XLogP2.95
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 135784511
3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
CID 9174457
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 9174443
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 1010029
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3836904
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
CID 9076217
N-[(2,5-dimethoxy-4-nitrophenyl)methylideneamino]aniline
CID 169384053
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126371292

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea (CID 9174421) is 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea is COc1cc(/C=N\N(C)C(=S)NCc2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea?
The InChIKey is JKJFQFSQQJJFKI-NDENLUEZSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-21(18(27)19-11-13-7-5-4-6-8-13)20-12-14-9-16(25-2)17(26-3)10-15(14)22(23)24/h4-10,12H,11H2,1-3H3,(H,19,27)/b20-12-.
What are the key properties of 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea?
3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea has a molecular weight of 388.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 9174421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).