1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea

C21H26ClFN4S — CID 21008716

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea
SMILESCc1ccc(C(CNC(=S)Nc2ccc(F)c(Cl)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClFN4S/c1-15-3-5-16(6-4-15)20(27-11-9-26(2)10-12-27)14-24-21(28)25-17-7-8-19(23)18(22)13-17/h3-8,13,20H,9-12,14H2,1-2H3,(H2,24,25,28)
InChIKeyLABIBAKQAGBCET-UHFFFAOYSA-N
MW420.99 g/mol
LogP4.06
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea (PubChem CID 21008716) has the molecular formula C21H26ClFN4S and a molecular weight of 420.99 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea
PubChem CID21008716
Molecular FormulaC21H26ClFN4S
Molecular Weight420.99 g/mol
Exact Mass420.16
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea
SMILESCc1ccc(C(CNC(=S)Nc2ccc(F)c(Cl)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClFN4S/c1-15-3-5-16(6-4-15)20(27-11-9-26(2)10-12-27)14-24-21(28)25-17-7-8-19(23)18(22)13-17/h3-8,13,20H,9-12,14H2,1-2H3,(H2,24,25,28)
InChIKeyLABIBAKQAGBCET-UHFFFAOYSA-N
XLogP4.06
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 54.06
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-(4-chlorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578202
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 51640961
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8788006
1-(3-chloro-4-fluorophenyl)-3-[2-(furan-2-yl)-2-morpholin-4-ylethyl]thiourea
CID 21008738
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
5-chloro-2-methoxy-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 16810755
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea (CID 21008716) is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea is Cc1ccc(C(CNC(=S)Nc2ccc(F)c(Cl)c2)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea?
The InChIKey is LABIBAKQAGBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4S/c1-15-3-5-16(6-4-15)20(27-11-9-26(2)10-12-27)14-24-21(28)25-17-7-8-19(23)18(22)13-17/h3-8,13,20H,9-12,14H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea has a molecular weight of 420.99 g/mol, XLogP of 4.06, 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-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]thiourea is sourced from PubChem (CID 21008716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).