1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea

C19H22N4O3S — CID 24838777

IUPAC1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCC(C)COc1ccc(CNC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H22N4O3S/c1-14(2)13-26-18-8-6-15(7-9-18)11-20-19(27)22-21-12-16-4-3-5-17(10-16)23(24)25/h3-10,12,14H,11,13H2,1-2H3,(H2,20,22,27)/b21-12-
InChIKeyLNKGWGUMJGGDKI-MTJSOVHGSA-N
MW386.48 g/mol
LogP3.63
Rot. Bonds8

About 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea

1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 24838777) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID24838777
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCC(C)COc1ccc(CNC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H22N4O3S/c1-14(2)13-26-18-8-6-15(7-9-18)11-20-19(27)22-21-12-16-4-3-5-17(10-16)23(24)25/h3-10,12,14H,11,13H2,1-2H3,(H2,20,22,27)/b21-12-
InChIKeyLNKGWGUMJGGDKI-MTJSOVHGSA-N
XLogP3.63
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.63
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-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
CID 45057196
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
1-ethyl-3-[(Z)-[4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6036054
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
N-benzyl-N'-[(E)-(3-nitrophenyl)methylideneamino]oxamide
CID 46741725
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
2-(4-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6873068
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 947524
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea (CID 24838777) is 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is CC(C)COc1ccc(CNC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is LNKGWGUMJGGDKI-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-14(2)13-26-18-8-6-15(7-9-18)11-20-19(27)22-21-12-16-4-3-5-17(10-16)23(24)25/h3-10,12,14H,11,13H2,1-2H3,(H2,20,22,27)/b21-12-.
What are the key properties of 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 386.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 24838777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).