1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea

C22H27N3O4S — CID 27057461

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)NCc2ccc3c(c2)OCO3)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4S/c1-26-18-5-3-17(4-6-18)19(25-8-10-27-11-9-25)14-24-22(30)23-13-16-2-7-20-21(12-16)29-15-28-20/h2-7,12,19H,8-11,13-15H2,1H3,(H2,23,24,30)/t19-/m1/s1
InChIKeyWZMDYUQJFBSAAG-LJQANCHMSA-N
MW429.54 g/mol
LogP2.46
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea (PubChem CID 27057461) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
PubChem CID27057461
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)NCc2ccc3c(c2)OCO3)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4S/c1-26-18-5-3-17(4-6-18)19(25-8-10-27-11-9-25)14-24-22(30)23-13-16-2-7-20-21(12-16)29-15-28-20/h2-7,12,19H,8-11,13-15H2,1H3,(H2,23,24,30)/t19-/m1/s1
InChIKeyWZMDYUQJFBSAAG-LJQANCHMSA-N
XLogP2.46
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 29095184
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 30530200
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292058
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-prop-2-enylthiourea
CID 51559955
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30633068
1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 24501862
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 39963625
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea (CID 27057461) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea is COc1ccc([C@@H](CNC(=S)NCc2ccc3c(c2)OCO3)N2CCOCC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
The InChIKey is WZMDYUQJFBSAAG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-26-18-5-3-17(4-6-18)19(25-8-10-27-11-9-25)14-24-22(30)23-13-16-2-7-20-21(12-16)29-15-28-20/h2-7,12,19H,8-11,13-15H2,1H3,(H2,23,24,30)/t19-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea has a molecular weight of 429.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea is sourced from PubChem (CID 27057461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).