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

C24H33N3OS — CID 23446596

IUPAC1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C24H33N3OS/c1-4-18-26(2)19-10-5-6-11-20-28-23-16-14-22(15-17-23)27(3)24(29)25-21-12-8-7-9-13-21/h4,7-9,12-17H,1,5-6,10-11,18-20H2,2-3H3,(H,25,29)
InChIKeyALXQLGUUSOIDDZ-UHFFFAOYSA-N
MW411.62 g/mol
LogP5.58
Rot. Bonds12

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

1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea (PubChem CID 23446596) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
PubChem CID23446596
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC Name1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C24H33N3OS/c1-4-18-26(2)19-10-5-6-11-20-28-23-16-14-22(15-17-23)27(3)24(29)25-21-12-8-7-9-13-21/h4,7-9,12-17H,1,5-6,10-11,18-20H2,2-3H3,(H,25,29)
InChIKeyALXQLGUUSOIDDZ-UHFFFAOYSA-N
XLogP5.58
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea
CID 87515970
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
[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
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
1-[4-[6-(but-3-enylamino)hexoxy]phenyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 87521783
(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
1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 116508176
methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate
CID 87515888
1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
CID 68614320

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea?
The IUPAC name of 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea (CID 23446596) is 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea is C=CCN(C)CCCCCCOc1ccc(N(C)C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea?
The InChIKey is ALXQLGUUSOIDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-4-18-26(2)19-10-5-6-11-20-28-23-16-14-22(15-17-23)27(3)24(29)25-21-12-8-7-9-13-21/h4,7-9,12-17H,1,5-6,10-11,18-20H2,2-3H3,(H,25,29).
What are the key properties of 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea?
1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea has a molecular weight of 411.62 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea is sourced from PubChem (CID 23446596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).