1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea

C20H23Cl2FN4S — CID 1265097

IUPAC1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)NCCN2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1F
InChIInChI=1S/C20H23Cl2FN4S/c1-14-12-16(3-5-18(14)23)25-20(28)24-6-7-26-8-10-27(11-9-26)19-13-15(21)2-4-17(19)22/h2-5,12-13H,6-11H2,1H3,(H2,24,25,28)
InChIKeyIWDNVEXDSLBGRT-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.55
Rot. Bonds5

About 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea

1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea (PubChem CID 1265097) has the molecular formula C20H23Cl2FN4S and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea
PubChem CID1265097
Molecular FormulaC20H23Cl2FN4S
Molecular Weight441.40 g/mol
Exact Mass440.10
IUPAC Name1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)NCCN2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1F
InChIInChI=1S/C20H23Cl2FN4S/c1-14-12-16(3-5-18(14)23)25-20(28)24-6-7-26-8-10-27(11-9-26)19-13-15(21)2-4-17(19)22/h2-5,12-13H,6-11H2,1H3,(H2,24,25,28)
InChIKeyIWDNVEXDSLBGRT-UHFFFAOYSA-N
XLogP4.55
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.55
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-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269193
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
N'-(3-chlorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269136
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea?
The IUPAC name of 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea (CID 1265097) is 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea is Cc1cc(NC(=S)NCCN2CCN(c3cc(Cl)ccc3Cl)CC2)ccc1F.
What is the InChIKey of 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea?
The InChIKey is IWDNVEXDSLBGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN4S/c1-14-12-16(3-5-18(14)23)25-20(28)24-6-7-26-8-10-27(11-9-26)19-13-15(21)2-4-17(19)22/h2-5,12-13H,6-11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea?
1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea has a molecular weight of 441.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl]-3-(4-fluoro-3-methylphenyl)thiourea is sourced from PubChem (CID 1265097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).