3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

C15H17N3O3S — CID 8560936

IUPAC3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=S)NCc1ccco1
InChIInChI=1S/C15H17N3O3S/c1-11(12-5-3-6-13(9-12)18(19)20)17(2)15(22)16-10-14-7-4-8-21-14/h3-9,11H,10H2,1-2H3,(H,16,22)/t11-/m0/s1
InChIKeySDTRCYDHQQYQET-NSHDSACASA-N
MW319.39 g/mol
LogP3.26
Rot. Bonds5

About 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (PubChem CID 8560936) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
PubChem CID8560936
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=S)NCc1ccco1
InChIInChI=1S/C15H17N3O3S/c1-11(12-5-3-6-13(9-12)18(19)20)17(2)15(22)16-10-14-7-4-8-21-14/h3-9,11H,10H2,1-2H3,(H,16,22)/t11-/m0/s1
InChIKeySDTRCYDHQQYQET-NSHDSACASA-N
XLogP3.26
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide
CID 47011162
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
CID 8560931
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561058
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 51729179
N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47011175
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
2-[furan-2-ylmethyl-[2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-N-phenylacetamide
CID 51556441

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (CID 8560936) is 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=S)NCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The InChIKey is SDTRCYDHQQYQET-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-11(12-5-3-6-13(9-12)18(19)20)17(2)15(22)16-10-14-7-4-8-21-14/h3-9,11H,10H2,1-2H3,(H,16,22)/t11-/m0/s1.
What are the key properties of 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea has a molecular weight of 319.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 8560936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).