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

C22H31ClN4OS — CID 4066551

IUPAC3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
SMILESCCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C22H31ClN4OS/c1-3-25-11-13-26(14-12-25)9-5-10-27(17-20-6-4-15-28-20)22(29)24-19-7-8-21(23)18(2)16-19/h4,6-8,15-16H,3,5,9-14,17H2,1-2H3,(H,24,29)
InChIKeyKPDMFZRLKDIHQL-UHFFFAOYSA-N
MW435.04 g/mol
LogP4.47
Rot. Bonds8

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

3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea (PubChem CID 4066551) has the molecular formula C22H31ClN4OS and a molecular weight of 435.04 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
PubChem CID4066551
Molecular FormulaC22H31ClN4OS
Molecular Weight435.04 g/mol
Exact Mass434.19
IUPAC Name3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
SMILESCCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C22H31ClN4OS/c1-3-25-11-13-26(14-12-25)9-5-10-27(17-20-6-4-15-28-20)22(29)24-19-7-8-21(23)18(2)16-19/h4,6-8,15-16H,3,5,9-14,17H2,1-2H3,(H,24,29)
InChIKeyKPDMFZRLKDIHQL-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.04
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 3626523
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
CID 4293180
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7988182
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4674648
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea (CID 4066551) is 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea is CCN1CCN(CCCN(Cc2ccco2)C(=S)Nc2ccc(Cl)c(C)c2)CC1.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea?
The InChIKey is KPDMFZRLKDIHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4OS/c1-3-25-11-13-26(14-12-25)9-5-10-27(17-20-6-4-15-28-20)22(29)24-19-7-8-21(23)18(2)16-19/h4,6-8,15-16H,3,5,9-14,17H2,1-2H3,(H,24,29).
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea?
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea has a molecular weight of 435.04 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 4066551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).