1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea

C20H31N3O3S — CID 139029271

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea
SMILESCOc1ccc(CCNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-25-18-4-2-17(3-5-18)6-9-21-19(24)22-16-20(7-14-27-15-8-20)23-10-12-26-13-11-23/h2-5H,6-16H2,1H3,(H2,21,22,24)
InChIKeyICGZZUVIFSIKDD-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.13
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea

1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea (PubChem CID 139029271) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea
PubChem CID139029271
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea
SMILESCOc1ccc(CCNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-25-18-4-2-17(3-5-18)6-9-21-19(24)22-16-20(7-14-27-15-8-20)23-10-12-26-13-11-23/h2-5H,6-16H2,1H3,(H2,21,22,24)
InChIKeyICGZZUVIFSIKDD-UHFFFAOYSA-N
XLogP2.13
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503
1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696410
1-[(1-hydroxycyclohexyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 110936434
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977727
2-(4-methoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]acetamide
CID 16889551
1-[2-(4-methoxyphenyl)ethyl]-3-(oxan-4-ylidenemethyl)urea
CID 108913115
N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-4-ylamino)acetamide;hydrochloride
CID 43842037
N-[2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 117094105
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
2-fluoro-N-[(4-morpholin-4-ylthian-4-yl)methyl]benzamide
CID 139028683
N'-(4-methoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891641
(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 97105385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea (CID 139029271) is 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea is COc1ccc(CCNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea?
The InChIKey is ICGZZUVIFSIKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-25-18-4-2-17(3-5-18)6-9-21-19(24)22-16-20(7-14-27-15-8-20)23-10-12-26-13-11-23/h2-5H,6-16H2,1H3,(H2,21,22,24).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea?
1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea has a molecular weight of 393.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea is sourced from PubChem (CID 139029271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).