3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea

C21H28ClN3O2S — CID 3617789

IUPAC3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)N(CCCN1CCCC1)Cc1ccco1
InChIInChI=1S/C21H28ClN3O2S/c1-16-13-19(20(26-2)14-18(16)22)23-21(28)25(15-17-7-5-12-27-17)11-6-10-24-8-3-4-9-24/h5,7,12-14H,3-4,6,8-11,15H2,1-2H3,(H,23,28)
InChIKeyGMESPVSBMJYJMW-UHFFFAOYSA-N
MW421.99 g/mol
LogP4.93
Rot. Bonds8

About 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea

3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea (PubChem CID 3617789) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
PubChem CID3617789
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)N(CCCN1CCCC1)Cc1ccco1
InChIInChI=1S/C21H28ClN3O2S/c1-16-13-19(20(26-2)14-18(16)22)23-21(28)25(15-17-7-5-12-27-17)11-6-10-24-8-3-4-9-24/h5,7,12-14H,3-4,6,8-11,15H2,1-2H3,(H,23,28)
InChIKeyGMESPVSBMJYJMW-UHFFFAOYSA-N
XLogP4.93
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.93
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-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 3626523
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
CID 4293180
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 4086738
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4116815
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(furan-2-yl)acetamide
CID 110690762

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea (CID 3617789) is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea is COc1cc(Cl)c(C)cc1NC(=S)N(CCCN1CCCC1)Cc1ccco1.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea?
The InChIKey is GMESPVSBMJYJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-16-13-19(20(26-2)14-18(16)22)23-21(28)25(15-17-7-5-12-27-17)11-6-10-24-8-3-4-9-24/h5,7,12-14H,3-4,6,8-11,15H2,1-2H3,(H,23,28).
What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea?
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea has a molecular weight of 421.99 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea is sourced from PubChem (CID 3617789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).