1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

C18H20N4O3S — CID 6877350

IUPAC1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-13(2)25-17-9-5-14(6-10-17)11-19-18(26)21-20-12-15-3-7-16(8-4-15)22(23)24/h3-10,12-13H,11H2,1-2H3,(H2,19,21,26)/b20-12+
InChIKeyBJWONPQIIOGGNY-UDWIEESQSA-N
MW372.45 g/mol
LogP3.38
Rot. Bonds7

About 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 6877350) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID6877350
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-13(2)25-17-9-5-14(6-10-17)11-19-18(26)21-20-12-15-3-7-16(8-4-15)22(23)24/h3-10,12-13H,11H2,1-2H3,(H2,19,21,26)/b20-12+
InChIKeyBJWONPQIIOGGNY-UDWIEESQSA-N
XLogP3.38
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (CID 6877350) is 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is CC(C)Oc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is BJWONPQIIOGGNY-UDWIEESQSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13(2)25-17-9-5-14(6-10-17)11-19-18(26)21-20-12-15-3-7-16(8-4-15)22(23)24/h3-10,12-13H,11H2,1-2H3,(H2,19,21,26)/b20-12+.
What are the key properties of 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 372.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-nitrophenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 6877350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).