3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

C23H33ClN4OS2 — CID 46504238

IUPAC3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN1CCN(CCCN(Cc2cccs2)C(=S)Nc2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H33ClN4OS2/c1-4-26-10-12-27(13-11-26)8-6-9-28(17-19-7-5-14-31-19)23(30)25-21-15-18(2)20(24)16-22(21)29-3/h5,7,14-16H,4,6,8-13,17H2,1-3H3,(H,25,30)
InChIKeySBCHZGSEWZBTSD-UHFFFAOYSA-N
MW481.13 g/mol
LogP4.95
Rot. Bonds9

About 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 46504238) has the molecular formula C23H33ClN4OS2 and a molecular weight of 481.13 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID46504238
Molecular FormulaC23H33ClN4OS2
Molecular Weight481.13 g/mol
Exact Mass480.18
IUPAC Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN1CCN(CCCN(Cc2cccs2)C(=S)Nc2cc(C)c(Cl)cc2OC)CC1
InChIInChI=1S/C23H33ClN4OS2/c1-4-26-10-12-27(13-11-26)8-6-9-28(17-19-7-5-14-31-19)23(30)25-21-15-18(2)20(24)16-22(21)29-3/h5,7,14-16H,4,6,8-13,17H2,1-3H3,(H,25,30)
InChIKeySBCHZGSEWZBTSD-UHFFFAOYSA-N
XLogP4.95
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.13
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 4292972
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 46504238) is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is CCN1CCN(CCCN(Cc2cccs2)C(=S)Nc2cc(C)c(Cl)cc2OC)CC1.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is SBCHZGSEWZBTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4OS2/c1-4-26-10-12-27(13-11-26)8-6-9-28(17-19-7-5-14-31-19)23(30)25-21-15-18(2)20(24)16-22(21)29-3/h5,7,14-16H,4,6,8-13,17H2,1-3H3,(H,25,30).
What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 481.13 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 46504238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).