1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea

C16H26N5OS2+ — CID 8618793

IUPAC1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
SMILESCCc1ccc(NC(=S)NNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C16H25N5OS2/c1-2-13-3-5-14(6-4-13)18-16(24)20-19-15(23)17-7-8-21-9-11-22-12-10-21/h3-6H,2,7-12H2,1H3,(H2,17,19,23)(H2,18,20,24)/p+1
InChIKeyBKLXXBYQEHAZIL-UHFFFAOYSA-O
MW368.55 g/mol
LogP-0.17
Rot. Bonds5

About 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea

1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea (PubChem CID 8618793) has the molecular formula C16H26N5OS2+ and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
PubChem CID8618793
Molecular FormulaC16H26N5OS2+
Molecular Weight368.55 g/mol
Exact Mass368.16
IUPAC Name1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
SMILESCCc1ccc(NC(=S)NNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C16H25N5OS2/c1-2-13-3-5-14(6-4-13)18-16(24)20-19-15(23)17-7-8-21-9-11-22-12-10-21/h3-6H,2,7-12H2,1H3,(H2,17,19,23)(H2,18,20,24)/p+1
InChIKeyBKLXXBYQEHAZIL-UHFFFAOYSA-O
XLogP-0.17
TPSA61.79 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8659922
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9096355
butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
CID 8625065
4-[2-(2-morpholin-4-ium-4-ylethylcarbamothioyl)hydrazinyl]benzoate
CID 2381772
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
[2-(4-ethylanilino)-2-oxoethyl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 2119404
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 7346759

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea (CID 8618793) is 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea is CCc1ccc(NC(=S)NNC(=S)NCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea?
The InChIKey is BKLXXBYQEHAZIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N5OS2/c1-2-13-3-5-14(6-4-13)18-16(24)20-19-15(23)17-7-8-21-9-11-22-12-10-21/h3-6H,2,7-12H2,1H3,(H2,17,19,23)(H2,18,20,24)/p+1.
What are the key properties of 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea?
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea has a molecular weight of 368.55 g/mol, XLogP of -0.17, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8618793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).