4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide

C16H20N2O2S — CID 61426534

IUPAC4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide
SMILESCc1occc1CN(C)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H20N2O2S/c1-11-14(7-8-20-11)9-18(2)10-15(19)12-3-5-13(6-4-12)16(17)21/h3-8,15,19H,9-10H2,1-2H3,(H2,17,21)
InChIKeyNRQJRXZUOGAKDH-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.39
Rot. Bonds6

About 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide

4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide (PubChem CID 61426534) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide
PubChem CID61426534
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide
SMILESCc1occc1CN(C)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H20N2O2S/c1-11-14(7-8-20-11)9-18(2)10-15(19)12-3-5-13(6-4-12)16(17)21/h3-8,15,19H,9-10H2,1-2H3,(H2,17,21)
InChIKeyNRQJRXZUOGAKDH-UHFFFAOYSA-N
XLogP2.39
TPSA62.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.39
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

2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-1-phenylethanol
CID 61371435
3,3,3-trifluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]propanethioamide
CID 103368587
4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
CID 61429133
1-(2,6-difluorophenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethanol
CID 110903423
4-[1-hydroxy-2-[2-methoxyethyl(methyl)amino]ethyl]benzenecarbothioamide
CID 61427205
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
1-(4-fluoro-2-methylphenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethanol
CID 111564990
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230
4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
CID 63207806
1-[methyl-[(2-methylfuran-3-yl)methyl]amino]-3-(2-methylpropylamino)propan-2-ol
CID 113317475
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63880713
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanamide
CID 61371044

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide?
The IUPAC name of 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide (CID 61426534) is 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide?
The canonical SMILES for 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide is Cc1occc1CN(C)CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide?
The InChIKey is NRQJRXZUOGAKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-14(7-8-20-11)9-18(2)10-15(19)12-3-5-13(6-4-12)16(17)21/h3-8,15,19H,9-10H2,1-2H3,(H2,17,21).
What are the key properties of 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide?
4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide has a molecular weight of 304.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide is sourced from PubChem (CID 61426534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).