1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea

C22H31N3OS — CID 3540199

IUPAC1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2ccco2)C2CCN(C)CC2)c1C(C)C
InChIInChI=1S/C22H31N3OS/c1-16(2)21-17(3)7-5-9-20(21)23-22(27)25(15-19-8-6-14-26-19)18-10-12-24(4)13-11-18/h5-9,14,16,18H,10-13,15H2,1-4H3,(H,23,27)
InChIKeyQQLFRDPDFPRNSM-UHFFFAOYSA-N
MW385.58 g/mol
LogP5.00
Rot. Bonds5

About 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea

1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea (PubChem CID 3540199) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea
PubChem CID3540199
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2ccco2)C2CCN(C)CC2)c1C(C)C
InChIInChI=1S/C22H31N3OS/c1-16(2)21-17(3)7-5-9-20(21)23-22(27)25(15-19-8-6-14-26-19)18-10-12-24(4)13-11-18/h5-9,14,16,18H,10-13,15H2,1-4H3,(H,23,27)
InChIKeyQQLFRDPDFPRNSM-UHFFFAOYSA-N
XLogP5.00
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 55.00
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

1-(furan-2-ylmethyl)-3-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 4175459
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 5111805
1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3711054
1-[(5-methylfuran-2-yl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3659368
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4625166
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
5-(cyclopropanecarbonylamino)-N-(furan-2-ylmethyl)-3-methyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 86886999
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(furan-2-ylmethyl)-N-(1-methylpiperidin-4-yl)propanamide
CID 86945665
1-[(2-ethoxyphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17382517
cis-(1R,2S)-N-(furan-2-ylmethyl)-N-(1-methylpiperidin-4-yl)-2-phenylcyclopropane-1-carboxamide
CID 96998764
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
N-(furan-2-ylmethyl)-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 136578968

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea (CID 3540199) is 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea is Cc1cccc(NC(=S)N(Cc2ccco2)C2CCN(C)CC2)c1C(C)C.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea?
The InChIKey is QQLFRDPDFPRNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-16(2)21-17(3)7-5-9-20(21)23-22(27)25(15-19-8-6-14-26-19)18-10-12-24(4)13-11-18/h5-9,14,16,18H,10-13,15H2,1-4H3,(H,23,27).
What are the key properties of 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea?
1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea has a molecular weight of 385.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)-3-(3-methyl-2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 3540199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).