3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea

C23H33N3O2S — CID 87515970

IUPAC3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C23H33N3O2S/c1-4-15-25(2)16-7-5-6-8-17-27-21-13-11-20(12-14-21)26(3)23(29)24-19-22-10-9-18-28-22/h4,9-14,18H,1,5-8,15-17,19H2,2-3H3,(H,24,29)
InChIKeyZBIQETNSGBXBAZ-UHFFFAOYSA-N
MW415.60 g/mol
LogP4.85
Rot. Bonds13

About 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea

3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea (PubChem CID 87515970) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea
PubChem CID87515970
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C23H33N3O2S/c1-4-15-25(2)16-7-5-6-8-17-27-21-13-11-20(12-14-21)26(3)23(29)24-19-22-10-9-18-28-22/h4,9-14,18H,1,5-8,15-17,19H2,2-3H3,(H,24,29)
InChIKeyZBIQETNSGBXBAZ-UHFFFAOYSA-N
XLogP4.85
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
CID 23446596
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
(4-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
2-methylpropyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615144
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
N-(furan-2-ylmethyl)-4-heptoxybenzamide
CID 3131904
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958
N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea (CID 87515970) is 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea is C=CCN(C)CCCCCCOc1ccc(N(C)C(=S)NCc2ccco2)cc1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea?
The InChIKey is ZBIQETNSGBXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-4-15-25(2)16-7-5-6-8-17-27-21-13-11-20(12-14-21)26(3)23(29)24-19-22-10-9-18-28-22/h4,9-14,18H,1,5-8,15-17,19H2,2-3H3,(H,24,29).
What are the key properties of 3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea?
3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea has a molecular weight of 415.60 g/mol, XLogP of 4.85, 13 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-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea is sourced from PubChem (CID 87515970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).