1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea

C21H35N3O2S — CID 3280843

IUPAC1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
SMILESCCCCCNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1
InChIInChI=1S/C21H35N3O2S/c1-3-4-5-10-22-21(27)24(12-7-11-23-13-15-26-16-14-23)18-19-8-6-9-20(17-19)25-2/h6,8-9,17H,3-5,7,10-16,18H2,1-2H3,(H,22,27)
InChIKeyRGKZKWLPZGGGAP-UHFFFAOYSA-N
MW393.60 g/mol
LogP3.28
Rot. Bonds11

About 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea

1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea (PubChem CID 3280843) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
PubChem CID3280843
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
SMILESCCCCCNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1
InChIInChI=1S/C21H35N3O2S/c1-3-4-5-10-22-21(27)24(12-7-11-23-13-15-26-16-14-23)18-19-8-6-9-20(17-19)25-2/h6,8-9,17H,3-5,7,10-16,18H2,1-2H3,(H,22,27)
InChIKeyRGKZKWLPZGGGAP-UHFFFAOYSA-N
XLogP3.28
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea
CID 129319
4-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-piperazinecarbothioamide
CID 2171098
N-[(3-methoxyphenyl)methyl]-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 5179528
1-Methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514753
3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-sulfanylidene-4H-pyran-2-carbothioamide
CID 135858853
1-(1-Benzylpiperidin-4-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 4661468
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-Benzyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514748
1-Butyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514750
1-Cyclohexyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514752
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
1-Butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514756

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea (CID 3280843) is 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea is CCCCCNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
The InChIKey is RGKZKWLPZGGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-3-4-5-10-22-21(27)24(12-7-11-23-13-15-26-16-14-23)18-19-8-6-9-20(17-19)25-2/h6,8-9,17H,3-5,7,10-16,18H2,1-2H3,(H,22,27).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea has a molecular weight of 393.60 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea is sourced from PubChem (CID 3280843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).