3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea

C23H33N3OS — CID 4086726

IUPAC3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCC(C)CC1)Cc1ccco1
InChIInChI=1S/C23H33N3OS/c1-3-20-8-4-5-10-22(20)24-23(28)26(18-21-9-6-17-27-21)14-7-13-25-15-11-19(2)12-16-25/h4-6,8-10,17,19H,3,7,11-16,18H2,1-2H3,(H,24,28)
InChIKeyLNTYNRDHQCUSOK-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.16
Rot. Bonds8

About 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea

3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 4086726) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
PubChem CID4086726
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCC(C)CC1)Cc1ccco1
InChIInChI=1S/C23H33N3OS/c1-3-20-8-4-5-10-22(20)24-23(28)26(18-21-9-6-17-27-21)14-7-13-25-15-11-19(2)12-16-25/h4-6,8-10,17,19H,3,7,11-16,18H2,1-2H3,(H,24,28)
InChIKeyLNTYNRDHQCUSOK-UHFFFAOYSA-N
XLogP5.16
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 4086738
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 4086722
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 3626523
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 5102020
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175961

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea (CID 4086726) is 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea is CCc1ccccc1NC(=S)N(CCCN1CCC(C)CC1)Cc1ccco1.
What is the InChIKey of 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is LNTYNRDHQCUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-3-20-8-4-5-10-22(20)24-23(28)26(18-21-9-6-17-27-21)14-7-13-25-15-11-19(2)12-16-25/h4-6,8-10,17,19H,3,7,11-16,18H2,1-2H3,(H,24,28).
What are the key properties of 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea?
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 399.60 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 4086726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).