1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea

C19H18Cl3FN2OS — CID 17370471

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESFc1cccc(Cl)c1CN(CC1CCCO1)C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl3FN2OS/c20-12-6-7-16(22)18(9-12)24-19(27)25(10-13-3-2-8-26-13)11-14-15(21)4-1-5-17(14)23/h1,4-7,9,13H,2-3,8,10-11H2,(H,24,27)
InChIKeyDZYDOPALVCRJMK-UHFFFAOYSA-N
MW447.79 g/mol
LogP6.16
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea

1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 17370471) has the molecular formula C19H18Cl3FN2OS and a molecular weight of 447.79 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID17370471
Molecular FormulaC19H18Cl3FN2OS
Molecular Weight447.79 g/mol
Exact Mass446.02
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESFc1cccc(Cl)c1CN(CC1CCCO1)C(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl3FN2OS/c20-12-6-7-16(22)18(9-12)24-19(27)25(10-13-3-2-8-26-13)11-14-15(21)4-1-5-17(14)23/h1,4-7,9,13H,2-3,8,10-11H2,(H,24,27)
InChIKeyDZYDOPALVCRJMK-UHFFFAOYSA-N
XLogP6.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-chloro-3-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28924849
3-(2-chloro-5-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17387947
1-[(2-chlorophenyl)methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 28985166
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
3-(2-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8767232
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
1-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-pyridin-4-ylthiourea
CID 4682869
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea (CID 17370471) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea is Fc1cccc(Cl)c1CN(CC1CCCO1)C(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is DZYDOPALVCRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3FN2OS/c20-12-6-7-16(22)18(9-12)24-19(27)25(10-13-3-2-8-26-13)11-14-15(21)4-1-5-17(14)23/h1,4-7,9,13H,2-3,8,10-11H2,(H,24,27).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea?
1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 447.79 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17370471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).