1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C15H22F2N3OS+ — CID 8678796

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@H](NC(=S)NCC[NH+]1CCOCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2N3OS/c1-11(12-2-3-13(16)14(17)10-12)19-15(22)18-4-5-20-6-8-21-9-7-20/h2-3,10-11H,4-9H2,1H3,(H2,18,19,22)/p+1/t11-/m0/s1
InChIKeyJKZARXIHIFFZLQ-NSHDSACASA-O
MW330.42 g/mol
LogP0.41
Rot. Bonds5

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8678796) has the molecular formula C15H22F2N3OS+ and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8678796
Molecular FormulaC15H22F2N3OS+
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@H](NC(=S)NCC[NH+]1CCOCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2N3OS/c1-11(12-2-3-13(16)14(17)10-12)19-15(22)18-4-5-20-6-8-21-9-7-20/h2-3,10-11H,4-9H2,1H3,(H2,18,19,22)/p+1/t11-/m0/s1
InChIKeyJKZARXIHIFFZLQ-NSHDSACASA-O
XLogP0.41
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 50.41
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-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8676518
1-(2-morpholin-4-ium-4-ylethyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8724817
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-methylthiourea
CID 8678768
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea
CID 8767625
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9283612
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8768103
1-[1-(3,4-dimethylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19675009
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934096

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8678796) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is C[C@H](NC(=S)NCC[NH+]1CCOCC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is JKZARXIHIFFZLQ-NSHDSACASA-O. The full InChI is InChI=1S/C15H21F2N3OS/c1-11(12-2-3-13(16)14(17)10-12)19-15(22)18-4-5-20-6-8-21-9-7-20/h2-3,10-11H,4-9H2,1H3,(H2,18,19,22)/p+1/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 330.42 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8678796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).