1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C23H29N5O2S — CID 142744783

IUPAC1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCCC(Oc1ccc(NC(=S)NCCCn2cncc2C)cc1OC)c1ccncc1
InChIInChI=1S/C23H29N5O2S/c1-4-20(18-8-11-24-12-9-18)30-21-7-6-19(14-22(21)29-3)27-23(31)26-10-5-13-28-16-25-15-17(28)2/h6-9,11-12,14-16,20H,4-5,10,13H2,1-3H3,(H2,26,27,31)
InChIKeyLGELRYMAGKGMRM-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.50
Rot. Bonds10

About 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 142744783) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID142744783
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCCC(Oc1ccc(NC(=S)NCCCn2cncc2C)cc1OC)c1ccncc1
InChIInChI=1S/C23H29N5O2S/c1-4-20(18-8-11-24-12-9-18)30-21-7-6-19(14-22(21)29-3)27-23(31)26-10-5-13-28-16-25-15-17(28)2/h6-9,11-12,14-16,20H,4-5,10,13H2,1-3H3,(H2,26,27,31)
InChIKeyLGELRYMAGKGMRM-UHFFFAOYSA-N
XLogP4.50
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 11501573
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17269012
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea;ethane;4-isothiocyanato-1,2-dimethoxybenzene
CID 145463609
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-(3,4-dimethoxyphenyl)-3-[(2R)-3-imidazol-1-yl-2-methylpropyl]thiourea
CID 6539199
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
CID 100668845
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 142744783) is 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is CCC(Oc1ccc(NC(=S)NCCCn2cncc2C)cc1OC)c1ccncc1.
What is the InChIKey of 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is LGELRYMAGKGMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-4-20(18-8-11-24-12-9-18)30-21-7-6-19(14-22(21)29-3)27-23(31)26-10-5-13-28-16-25-15-17(28)2/h6-9,11-12,14-16,20H,4-5,10,13H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 439.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 142744783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).