3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea

C20H20ClF3N2OS — CID 17132496

IUPAC3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1c(Cl)cccc1NC(=S)N(Cc1ccco1)CC1CC=CCC1
InChIInChI=1S/C20H20ClF3N2OS/c21-16-9-4-10-17(18(16)20(22,23)24)25-19(28)26(13-15-8-5-11-27-15)12-14-6-2-1-3-7-14/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,25,28)
InChIKeyPPEDQJNNFMGCLQ-UHFFFAOYSA-N
MW428.91 g/mol
LogP6.51
Rot. Bonds5

About 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea

3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 17132496) has the molecular formula C20H20ClF3N2OS and a molecular weight of 428.91 g/mol. Its IUPAC name is 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea
PubChem CID17132496
Molecular FormulaC20H20ClF3N2OS
Molecular Weight428.91 g/mol
Exact Mass428.09
IUPAC Name3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea
SMILESFC(F)(F)c1c(Cl)cccc1NC(=S)N(Cc1ccco1)CC1CC=CCC1
InChIInChI=1S/C20H20ClF3N2OS/c21-16-9-4-10-17(18(16)20(22,23)24)25-19(28)26(13-15-8-5-11-27-15)12-14-6-2-1-3-7-14/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,25,28)
InChIKeyPPEDQJNNFMGCLQ-UHFFFAOYSA-N
XLogP6.51
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.91
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4983578
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 40617558
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17371088
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 22778926
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 22778374
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclopentyl-1-(furan-2-ylmethyl)thiourea
CID 3284754
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
3-(3-chloro-2-fluorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 60577089

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea (CID 17132496) is 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea is FC(F)(F)c1c(Cl)cccc1NC(=S)N(Cc1ccco1)CC1CC=CCC1.
What is the InChIKey of 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea?
The InChIKey is PPEDQJNNFMGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2OS/c21-16-9-4-10-17(18(16)20(22,23)24)25-19(28)26(13-15-8-5-11-27-15)12-14-6-2-1-3-7-14/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,25,28).
What are the key properties of 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea?
3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 428.91 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 17132496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).