1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

C16H18N4O4S — CID 9176171

IUPAC1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H18N4O4S/c1-11(10-23-2)18-16(25)19-17-9-14-7-8-15(24-14)12-3-5-13(6-4-12)20(21)22/h3-9,11H,10H2,1-2H3,(H2,18,19,25)/b17-9-/t11-/m1/s1
InChIKeyIAYWMJDMCMMRAG-JWHLFPLYSA-N
MW362.41 g/mol
LogP2.69
Rot. Bonds7

About 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea

1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea (PubChem CID 9176171) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
PubChem CID9176171
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H18N4O4S/c1-11(10-23-2)18-16(25)19-17-9-14-7-8-15(24-14)12-3-5-13(6-4-12)20(21)22/h3-9,11H,10H2,1-2H3,(H2,18,19,25)/b17-9-/t11-/m1/s1
InChIKeyIAYWMJDMCMMRAG-JWHLFPLYSA-N
XLogP2.69
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 7930544
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018996
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018693
2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3398773
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5441243
1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9256687
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
CID 9478840

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea (CID 9176171) is 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is COC[C@@H](C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is IAYWMJDMCMMRAG-JWHLFPLYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-11(10-23-2)18-16(25)19-17-9-14-7-8-15(24-14)12-3-5-13(6-4-12)20(21)22/h3-9,11H,10H2,1-2H3,(H2,18,19,25)/b17-9-/t11-/m1/s1.
What are the key properties of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea?
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 362.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 9176171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).