1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

C18H21ClFN3OS — CID 8788006

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESFc1ccc(NC(=S)NC[C@@H](c2ccco2)N2CCCCC2)cc1Cl
InChIInChI=1S/C18H21ClFN3OS/c19-14-11-13(6-7-15(14)20)22-18(25)21-12-16(17-5-4-10-24-17)23-8-2-1-3-9-23/h4-7,10-11,16H,1-3,8-9,12H2,(H2,21,22,25)/t16-/m0/s1
InChIKeyXULQTUFFBSDQIX-INIZCTEOSA-N
MW381.90 g/mol
LogP4.59
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (PubChem CID 8788006) has the molecular formula C18H21ClFN3OS and a molecular weight of 381.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
PubChem CID8788006
Molecular FormulaC18H21ClFN3OS
Molecular Weight381.90 g/mol
Exact Mass381.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
SMILESFc1ccc(NC(=S)NC[C@@H](c2ccco2)N2CCCCC2)cc1Cl
InChIInChI=1S/C18H21ClFN3OS/c19-14-11-13(6-7-15(14)20)22-18(25)21-12-16(17-5-4-10-24-17)23-8-2-1-3-9-23/h4-7,10-11,16H,1-3,8-9,12H2,(H2,21,22,25)/t16-/m0/s1
InChIKeyXULQTUFFBSDQIX-INIZCTEOSA-N
XLogP4.59
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.59
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-chloro-4-fluorophenyl)-3-[2-(furan-2-yl)-2-morpholin-4-ylethyl]thiourea
CID 21008738
1-(3-bromophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 9235877
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8683309
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009092
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8683285
1-(2,4-dichlorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]urea
CID 40952622
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 42545871
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-2,4-dichlorobenzamide
CID 112503384
2,4-dichloro-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 18161350
1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea
CID 21008716
2,4-dichloro-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40752685

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea (CID 8788006) is 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is Fc1ccc(NC(=S)NC[C@@H](c2ccco2)N2CCCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
The InChIKey is XULQTUFFBSDQIX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21ClFN3OS/c19-14-11-13(6-7-15(14)20)22-18(25)21-12-16(17-5-4-10-24-17)23-8-2-1-3-9-23/h4-7,10-11,16H,1-3,8-9,12H2,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea has a molecular weight of 381.90 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea is sourced from PubChem (CID 8788006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).