1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea

C17H18N4O3S — CID 6036054

IUPAC1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O3S/c1-2-18-17(25)20-19-11-13-6-8-16(9-7-13)24-12-14-4-3-5-15(10-14)21(22)23/h3-11H,2,12H2,1H3,(H2,18,20,25)/b19-11-
InChIKeyNOHHYXNWJYBEGA-ODLFYWEKSA-N
MW358.42 g/mol
LogP2.99
Rot. Bonds7

About 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea

1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 6036054) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID6036054
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N4O3S/c1-2-18-17(25)20-19-11-13-6-8-16(9-7-13)24-12-14-4-3-5-15(10-14)21(22)23/h3-11H,2,12H2,1H3,(H2,18,20,25)/b19-11-
InChIKeyNOHHYXNWJYBEGA-ODLFYWEKSA-N
XLogP2.99
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.99
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

1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126378408
1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
CID 45057196
1-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126376280
1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 24838777
methyl 2-[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 3606509
1-ethyl-3-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 5499334
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 3515922
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 6036054) is 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea is CCNC(=S)N/N=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is NOHHYXNWJYBEGA-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-2-18-17(25)20-19-11-13-6-8-16(9-7-13)24-12-14-4-3-5-15(10-14)21(22)23/h3-11H,2,12H2,1H3,(H2,18,20,25)/b19-11-.
What are the key properties of 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 358.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6036054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).