1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

C18H27N3O4S — CID 55696410

IUPAC1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCC2(N3CCOCC3)CCSC2)cc(OC)c1
InChIInChI=1S/C18H27N3O4S/c1-23-15-9-14(10-16(11-15)24-2)20-17(22)19-12-18(3-8-26-13-18)21-4-6-25-7-5-21/h9-11H,3-8,12-13H2,1-2H3,(H2,19,20,22)
InChIKeyKKLAQAQAQNZDNV-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.03
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (PubChem CID 55696410) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
PubChem CID55696410
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESCOc1cc(NC(=O)NCC2(N3CCOCC3)CCSC2)cc(OC)c1
InChIInChI=1S/C18H27N3O4S/c1-23-15-9-14(10-16(11-15)24-2)20-17(22)19-12-18(3-8-26-13-18)21-4-6-25-7-5-21/h9-11H,3-8,12-13H2,1-2H3,(H2,19,20,22)
InChIKeyKKLAQAQAQNZDNV-UHFFFAOYSA-N
XLogP2.03
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-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-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55833645
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 95139939
1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 55912125
1-[2-(4-methoxyphenyl)ethyl]-3-[(4-morpholin-4-ylthian-4-yl)methyl]urea
CID 139029271
1-(3,5-dimethoxyphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 16645776
2-amino-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 119862763
4-benzamido-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
CID 55658360
5-methyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]pyrazine-2-carboxamide
CID 39155566
4-amino-3-methoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]butanamide
CID 120595904

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (CID 55696410) is 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is COc1cc(NC(=O)NCC2(N3CCOCC3)CCSC2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The InChIKey is KKLAQAQAQNZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-23-15-9-14(10-16(11-15)24-2)20-17(22)19-12-18(3-8-26-13-18)21-4-6-25-7-5-21/h9-11H,3-8,12-13H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea has a molecular weight of 381.50 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is sourced from PubChem (CID 55696410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).