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

C23H29N3O3S — CID 7945140

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)NCc2ccc3c(c2)OCO3)N2CCCCC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-27-19-8-6-18(7-9-19)20(26-11-3-2-4-12-26)15-25-23(30)24-14-17-5-10-21-22(13-17)29-16-28-21/h5-10,13,20H,2-4,11-12,14-16H2,1H3,(H2,24,25,30)/t20-/m1/s1
InChIKeyLKJFGKBWINVKLK-HXUWFJFHSA-N
MW427.57 g/mol
LogP3.62
Rot. Bonds7

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea (PubChem CID 7945140) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
PubChem CID7945140
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
SMILESCOc1ccc([C@@H](CNC(=S)NCc2ccc3c(c2)OCO3)N2CCCCC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-27-19-8-6-18(7-9-19)20(26-11-3-2-4-12-26)15-25-23(30)24-14-17-5-10-21-22(13-17)29-16-28-21/h5-10,13,20H,2-4,11-12,14-16H2,1H3,(H2,24,25,30)/t20-/m1/s1
InChIKeyLKJFGKBWINVKLK-HXUWFJFHSA-N
XLogP3.62
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-morpholin-4-ylethyl]thiourea
CID 27057461
1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 24501862
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292058
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 39963625
4-(1,3-benzodioxol-5-ylmethyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]piperazine-1-carboxamide
CID 31373868
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30633068
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8683575
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 29095184
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709119

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea (CID 7945140) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea is COc1ccc([C@@H](CNC(=S)NCc2ccc3c(c2)OCO3)N2CCCCC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea?
The InChIKey is LKJFGKBWINVKLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-27-19-8-6-18(7-9-19)20(26-11-3-2-4-12-26)15-25-23(30)24-14-17-5-10-21-22(13-17)29-16-28-21/h5-10,13,20H,2-4,11-12,14-16H2,1H3,(H2,24,25,30)/t20-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea has a molecular weight of 427.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea is sourced from PubChem (CID 7945140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).