1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea

C18H29N3O2S — CID 4112704

IUPAC1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)NC(C)C)cc1
InChIInChI=1S/C18H29N3O2S/c1-15(2)19-18(24)21(9-8-20-10-12-23-13-11-20)14-16-4-6-17(22-3)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,19,24)
InChIKeyWCDXDMOIFFLLMO-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.11
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea

1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea (PubChem CID 4112704) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
PubChem CID4112704
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)NC(C)C)cc1
InChIInChI=1S/C18H29N3O2S/c1-15(2)19-18(24)21(9-8-20-10-12-23-13-11-20)14-16-4-6-17(22-3)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,19,24)
InChIKeyWCDXDMOIFFLLMO-UHFFFAOYSA-N
XLogP2.11
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067583
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 28605571
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
1-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4622864
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
CID 4049600
N-[(4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 17338576
3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169729

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea (CID 4112704) is 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea is COc1ccc(CN(CCN2CCOCC2)C(=S)NC(C)C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea?
The InChIKey is WCDXDMOIFFLLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-15(2)19-18(24)21(9-8-20-10-12-23-13-11-20)14-16-4-6-17(22-3)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,19,24).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea?
1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea has a molecular weight of 351.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 4112704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).