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

C15H23ClN3OS+ — CID 8676518

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@H](NC(=S)NCC[NH+]1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3OS/c1-12(13-2-4-14(16)5-3-13)18-15(21)17-6-7-19-8-10-20-11-9-19/h2-5,12H,6-11H2,1H3,(H2,17,18,21)/p+1/t12-/m0/s1
InChIKeyFEJVNWJOEQWGIK-LBPRGKRZSA-O
MW328.89 g/mol
LogP0.78
Rot. Bonds5

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

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8676518) has the molecular formula C15H23ClN3OS+ and a molecular weight of 328.89 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8676518
Molecular FormulaC15H23ClN3OS+
Molecular Weight328.89 g/mol
Exact Mass328.12
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC[C@H](NC(=S)NCC[NH+]1CCOCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3OS/c1-12(13-2-4-14(16)5-3-13)18-15(21)17-6-7-19-8-10-20-11-9-19/h2-5,12H,6-11H2,1H3,(H2,17,18,21)/p+1/t12-/m0/s1
InChIKeyFEJVNWJOEQWGIK-LBPRGKRZSA-O
XLogP0.78
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 50.78
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-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796
1-(2-morpholin-4-ium-4-ylethyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8724817
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9096355
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563448
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
1-(2-methylpropyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675508
N-(2-morpholin-4-ium-4-ylethyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 7371488
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-[(2,4-dichlorophenyl)methyl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8669408
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7769494

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8676518) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is C[C@H](NC(=S)NCC[NH+]1CCOCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is FEJVNWJOEQWGIK-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H22ClN3OS/c1-12(13-2-4-14(16)5-3-13)18-15(21)17-6-7-19-8-10-20-11-9-19/h2-5,12H,6-11H2,1H3,(H2,17,18,21)/p+1/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 328.89 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8676518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).