[(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea

C15H17N5O4S — CID 54604457

IUPAC[(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCOc1cc(Cn2cccc2/C=N/NC(N)=S)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17N5O4S/c1-23-13-6-10(12(20(21)22)7-14(13)24-2)9-19-5-3-4-11(19)8-17-18-15(16)25/h3-8H,9H2,1-2H3,(H3,16,18,25)/b17-8+
InChIKeyLFDQFTOTUOFISY-CAOOACKPSA-N
MW363.40 g/mol
LogP1.63
Rot. Bonds7

About [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea

[(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 54604457) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID54604457
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name[(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCOc1cc(Cn2cccc2/C=N/NC(N)=S)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H17N5O4S/c1-23-13-6-10(12(20(21)22)7-14(13)24-2)9-19-5-3-4-11(19)8-17-18-15(16)25/h3-8H,9H2,1-2H3,(H3,16,18,25)/b17-8+
InChIKeyLFDQFTOTUOFISY-CAOOACKPSA-N
XLogP1.63
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
1-[(E)-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 46372103
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126371292
[(3,4-dinitrophenyl)methylideneamino]thiourea
CID 168536343
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
CID 118709823
2-methyl-1-[[1-(2-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine
CID 74831606

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea (CID 54604457) is [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is COc1cc(Cn2cccc2/C=N/NC(N)=S)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is LFDQFTOTUOFISY-CAOOACKPSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-23-13-6-10(12(20(21)22)7-14(13)24-2)9-19-5-3-4-11(19)8-17-18-15(16)25/h3-8H,9H2,1-2H3,(H3,16,18,25)/b17-8+.
What are the key properties of [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea?
[(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 363.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 54604457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).