1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea

C16H20N2O3S — CID 27511459

IUPAC1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c([C@H](C)NC(=S)NCc2ccco2)c1
InChIInChI=1S/C16H20N2O3S/c1-11(14-9-12(19-2)6-7-15(14)20-3)18-16(22)17-10-13-5-4-8-21-13/h4-9,11H,10H2,1-3H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyOADBQMFKMOWJKX-NSHDSACASA-N
MW320.41 g/mol
LogP3.02
Rot. Bonds6

About 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea

1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 27511459) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID27511459
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c([C@H](C)NC(=S)NCc2ccco2)c1
InChIInChI=1S/C16H20N2O3S/c1-11(14-9-12(19-2)6-7-15(14)20-3)18-16(22)17-10-13-5-4-8-21-13/h4-9,11H,10H2,1-3H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyOADBQMFKMOWJKX-NSHDSACASA-N
XLogP3.02
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 51390311
2-(2,5-dimethoxyanilino)-N-(furan-2-ylmethyl)acetamide
CID 54814023
N'-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2247281
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111378279
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 7944842
2-(2-bromo-4-methoxyphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 104707302
N-(furan-2-ylmethyl)-2,4-dimethoxybenzamide
CID 3118683
1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
CID 17277646
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103
4-N-(2,5-dimethoxyphenyl)-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046619
1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 19469291
N-[4-[1-(2,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 51207731

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea (CID 27511459) is 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea is COc1ccc(OC)c([C@H](C)NC(=S)NCc2ccco2)c1.
What is the InChIKey of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is OADBQMFKMOWJKX-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11(14-9-12(19-2)6-7-15(14)20-3)18-16(22)17-10-13-5-4-8-21-13/h4-9,11H,10H2,1-3H3,(H2,17,18,22)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 320.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 27511459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).