N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide

C18H20N2O2S — CID 9396397

IUPACN-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N/N=C\c2ccc([C@H]3C[C@H]3C)o2)cc1
InChIInChI=1S/C18H20N2O2S/c1-12-3-6-15(7-4-12)23-11-18(21)20-19-10-14-5-8-17(22-14)16-9-13(16)2/h3-8,10,13,16H,9,11H2,1-2H3,(H,20,21)/b19-10-/t13-,16+/m1/s1
InChIKeyVRXKBOXSURXKSU-LRZFIDCISA-N
MW328.44 g/mol
LogP3.95
Rot. Bonds6

About N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide

N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 9396397) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID9396397
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N/N=C\c2ccc([C@H]3C[C@H]3C)o2)cc1
InChIInChI=1S/C18H20N2O2S/c1-12-3-6-15(7-4-12)23-11-18(21)20-19-10-14-5-8-17(22-14)16-9-13(16)2/h3-8,10,13,16H,9,11H2,1-2H3,(H,20,21)/b19-10-/t13-,16+/m1/s1
InChIKeyVRXKBOXSURXKSU-LRZFIDCISA-N
XLogP3.95
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 11940175
tert-butyl N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamate
CID 9391101
2-(3,4-dimethylphenoxy)-N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]acetamide
CID 9393088
2-(4-fluorophenoxy)-N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]acetamide
CID 9395401
1-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
4-fluoro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9390659
4-hydroxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391276
2-[4-[4-[2-[(2E)-2-[(5-ethenylfuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]sulfanylphenyl]sulfanylphenyl]sulfanyl-N-(methylideneamino)acetamide
CID 172971149
N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6385994
N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9391808
1-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9392690

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide (CID 9396397) is N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N/N=C\c2ccc([C@H]3C[C@H]3C)o2)cc1.
What is the InChIKey of N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is VRXKBOXSURXKSU-LRZFIDCISA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-3-6-15(7-4-12)23-11-18(21)20-19-10-14-5-8-17(22-14)16-9-13(16)2/h3-8,10,13,16H,9,11H2,1-2H3,(H,20,21)/b19-10-/t13-,16+/m1/s1.
What are the key properties of N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide?
N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 328.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 9396397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).