1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C20H28N3OS2+ — CID 9096355

IUPAC1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCc1ccc([C@H](NC(=S)NCC[NH+]2CCOCC2)c2cccs2)cc1
InChIInChI=1S/C20H27N3OS2/c1-2-16-5-7-17(8-6-16)19(18-4-3-15-26-18)22-20(25)21-9-10-23-11-13-24-14-12-23/h3-8,15,19H,2,9-14H2,1H3,(H2,21,22,25)/p+1/t19-/m0/s1
InChIKeyVDBXTWWAQDAYTL-IBGZPJMESA-O
MW390.60 g/mol
LogP1.78
Rot. Bonds7

About 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 9096355) has the molecular formula C20H28N3OS2+ and a molecular weight of 390.60 g/mol. Its IUPAC name is 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID9096355
Molecular FormulaC20H28N3OS2+
Molecular Weight390.60 g/mol
Exact Mass390.17
IUPAC Name1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCc1ccc([C@H](NC(=S)NCC[NH+]2CCOCC2)c2cccs2)cc1
InChIInChI=1S/C20H27N3OS2/c1-2-16-5-7-17(8-6-16)19(18-4-3-15-26-18)22-20(25)21-9-10-23-11-13-24-14-12-23/h3-8,15,19H,2,9-14H2,1H3,(H2,21,22,25)/p+1/t19-/m0/s1
InChIKeyVDBXTWWAQDAYTL-IBGZPJMESA-O
XLogP1.78
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]carbamothioylamino]propyl-dimethylazanium
CID 9096422
1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9096426
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-ylmethyl)thiourea
CID 9096380
1-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-propylthiourea
CID 9283722
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8676518
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796
N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 6949050
1-(2-morpholin-4-ium-4-ylethyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8724817
1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283736
N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(furan-2-yl)propanamide
CID 46449917

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 9096355) is 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CCc1ccc([C@H](NC(=S)NCC[NH+]2CCOCC2)c2cccs2)cc1.
What is the InChIKey of 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is VDBXTWWAQDAYTL-IBGZPJMESA-O. The full InChI is InChI=1S/C20H27N3OS2/c1-2-16-5-7-17(8-6-16)19(18-4-3-15-26-18)22-20(25)21-9-10-23-11-13-24-14-12-23/h3-8,15,19H,2,9-14H2,1H3,(H2,21,22,25)/p+1/t19-/m0/s1.
What are the key properties of 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 390.60 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 9096355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).