1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea

C19H22ClFN2OS — CID 100681637

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
SMILESCC(C)Oc1ccc(CCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H22ClFN2OS/c1-13(2)24-16-8-5-14(6-9-16)4-3-11-22-19(25)23-15-7-10-18(21)17(20)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H2,22,23,25)
InChIKeyVUXVIPGJNKELIJ-UHFFFAOYSA-N
MW380.92 g/mol
LogP5.19
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea (PubChem CID 100681637) has the molecular formula C19H22ClFN2OS and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
PubChem CID100681637
Molecular FormulaC19H22ClFN2OS
Molecular Weight380.92 g/mol
Exact Mass380.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
SMILESCC(C)Oc1ccc(CCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C19H22ClFN2OS/c1-13(2)24-16-8-5-14(6-9-16)4-3-11-22-19(25)23-15-7-10-18(21)17(20)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H2,22,23,25)
InChIKeyVUXVIPGJNKELIJ-UHFFFAOYSA-N
XLogP5.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

AG-26
CID 727787
1-[(3-Chloro-4-propoxyphenyl)methyl]-3-phenylthiourea
CID 1931924
1-(4-Chlorobenzyl)-3-(2-methoxyphenyl)thiourea
CID 797087
1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
CID 805681
1-(4-Chloro-2-methylphenyl)-3-(3-methoxybenzyl)thiourea
CID 895511
N-[4-(benzyloxy)phenyl]-N'-methylthiourea
CID 970921
1-(2-Ethoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 971614
N-(3-chloro-4-fluorophenyl)-N'-(4-methoxybenzyl)thiourea
CID 972352
N-(3-chloro-4-fluorophenyl)-N'-(3,4-dimethoxybenzyl)thiourea
CID 1297290
3-(4-Chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 2105732
1-[2-(4-Methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 882820
1-(3-chlorophenyl)-3-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]thiourea;hydrochloride
CID 73349644

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea (CID 100681637) is 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea is CC(C)Oc1ccc(CCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
The InChIKey is VUXVIPGJNKELIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2OS/c1-13(2)24-16-8-5-14(6-9-16)4-3-11-22-19(25)23-15-7-10-18(21)17(20)12-15/h5-10,12-13H,3-4,11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea has a molecular weight of 380.92 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea is sourced from PubChem (CID 100681637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).