1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

C18H22BrN3OS — CID 9235877

IUPAC1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESS=C(NC[C@@H](c1ccco1)N1CCCCC1)Nc1cccc(Br)c1
InChIInChI=1S/C18H22BrN3OS/c19-14-6-4-7-15(12-14)21-18(24)20-13-16(17-8-5-11-23-17)22-9-2-1-3-10-22/h4-8,11-12,16H,1-3,9-10,13H2,(H2,20,21,24)/t16-/m0/s1
InChIKeyBDOCWEDHRPPLBD-INIZCTEOSA-N
MW408.37 g/mol
LogP4.56
Rot. Bonds5

About 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (PubChem CID 9235877) has the molecular formula C18H22BrN3OS and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
PubChem CID9235877
Molecular FormulaC18H22BrN3OS
Molecular Weight408.37 g/mol
Exact Mass407.07
IUPAC Name1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESS=C(NC[C@@H](c1ccco1)N1CCCCC1)Nc1cccc(Br)c1
InChIInChI=1S/C18H22BrN3OS/c19-14-6-4-7-15(12-14)21-18(24)20-13-16(17-8-5-11-23-17)22-9-2-1-3-10-22/h4-8,11-12,16H,1-3,9-10,13H2,(H2,20,21,24)/t16-/m0/s1
InChIKeyBDOCWEDHRPPLBD-INIZCTEOSA-N
XLogP4.56
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8683309
1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8788006
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8683285
3-(cyclohexanecarbonylamino)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 55648424
1-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 112503366
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(methoxymethyl)phenyl]urea
CID 86988689
1-(3-chloro-4-fluorophenyl)-3-[2-(furan-2-yl)-2-morpholin-4-ylethyl]thiourea
CID 21008738
4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 129420752
N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111304029
3-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 167903850
2-(3-fluorophenyl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]acetamide
CID 51162683

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (CID 9235877) is 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is S=C(NC[C@@H](c1ccco1)N1CCCCC1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The InChIKey is BDOCWEDHRPPLBD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22BrN3OS/c19-14-6-4-7-15(12-14)21-18(24)20-13-16(17-8-5-11-23-17)22-9-2-1-3-10-22/h4-8,11-12,16H,1-3,9-10,13H2,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea has a molecular weight of 408.37 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is sourced from PubChem (CID 9235877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).