1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

C22H28N3O3S+ — CID 8563597

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCc1ccc([C@H](C[NH+]2CCOCC2)NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27N3O3S/c1-16-2-5-18(6-3-16)19(14-25-8-10-26-11-9-25)24-22(29)23-13-17-4-7-20-21(12-17)28-15-27-20/h2-7,12,19H,8-11,13-15H2,1H3,(H2,23,24,29)/p+1/t19-/m0/s1
InChIKeyATCGUQSEYLSQQY-IBGZPJMESA-O
MW414.55 g/mol
LogP1.34
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (PubChem CID 8563597) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
PubChem CID8563597
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
SMILESCc1ccc([C@H](C[NH+]2CCOCC2)NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H27N3O3S/c1-16-2-5-18(6-3-16)19(14-25-8-10-26-11-9-25)24-22(29)23-13-17-4-7-20-21(12-17)28-15-27-20/h2-7,12,19H,8-11,13-15H2,1H3,(H2,23,24,29)/p+1/t19-/m0/s1
InChIKeyATCGUQSEYLSQQY-IBGZPJMESA-O
XLogP1.34
TPSA56.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564139
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563448
2-(4-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144440
5-chloro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiophene-2-carboxamide
CID 9144528
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea
CID 8669001
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)thiourea
CID 8786429
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676137
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea (CID 8563597) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
The InChIKey is ATCGUQSEYLSQQY-IBGZPJMESA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-16-2-5-18(6-3-16)19(14-25-8-10-26-11-9-25)24-22(29)23-13-17-4-7-20-21(12-17)28-15-27-20/h2-7,12,19H,8-11,13-15H2,1H3,(H2,23,24,29)/p+1/t19-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea has a molecular weight of 414.55 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea is sourced from PubChem (CID 8563597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).