1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea

C21H29N3OS — CID 4152519

IUPAC1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
SMILESCc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1ccco1
InChIInChI=1S/C21H29N3OS/c1-18-9-3-4-11-20(18)22-21(26)24(17-19-10-7-16-25-19)15-8-14-23-12-5-2-6-13-23/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,22,26)
InChIKeyFUQVHDRCAPOHNG-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.66
Rot. Bonds7

About 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea

1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea (PubChem CID 4152519) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
PubChem CID4152519
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
SMILESCc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1ccco1
InChIInChI=1S/C21H29N3OS/c1-18-9-3-4-11-20(18)22-21(26)24(17-19-10-7-16-25-19)15-8-14-23-12-5-2-6-13-23/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,22,26)
InChIKeyFUQVHDRCAPOHNG-UHFFFAOYSA-N
XLogP4.66
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.66
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-(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
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
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-(3-methylpiperidin-1-yl)propyl]thiourea
CID 4086738
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 17388192
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
1-[(5-methylfuran-2-yl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3659368

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea (CID 4152519) is 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea is Cc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea?
The InChIKey is FUQVHDRCAPOHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-18-9-3-4-11-20(18)22-21(26)24(17-19-10-7-16-25-19)15-8-14-23-12-5-2-6-13-23/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,22,26).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea?
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea has a molecular weight of 371.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea is sourced from PubChem (CID 4152519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).