1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C13H18ClFN3OS+ — CID 8788525

IUPAC1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1c(Cl)cccc1NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C13H17ClFN3OS/c14-10-2-1-3-11(12(10)15)17-13(20)16-4-5-18-6-8-19-9-7-18/h1-3H,4-9H2,(H2,16,17,20)/p+1
InChIKeyVCVGRQWDXPLHEE-UHFFFAOYSA-O
MW318.82 g/mol
LogP0.68
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8788525) has the molecular formula C13H18ClFN3OS+ and a molecular weight of 318.82 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8788525
Molecular FormulaC13H18ClFN3OS+
Molecular Weight318.82 g/mol
Exact Mass318.08
IUPAC Name1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFc1c(Cl)cccc1NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C13H17ClFN3OS/c14-10-2-1-3-11(12(10)15)17-13(20)16-4-5-18-6-8-19-9-7-18/h1-3H,4-9H2,(H2,16,17,20)/p+1
InChIKeyVCVGRQWDXPLHEE-UHFFFAOYSA-O
XLogP0.68
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-[5-chloro-2-(3-methylphenoxy)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8767433
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365122
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8626825
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8788525) is 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Fc1c(Cl)cccc1NC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is VCVGRQWDXPLHEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClFN3OS/c14-10-2-1-3-11(12(10)15)17-13(20)16-4-5-18-6-8-19-9-7-18/h1-3H,4-9H2,(H2,16,17,20)/p+1.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 318.82 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8788525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).