1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

C14H27N3O3S — CID 95139939

IUPAC1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESCC[C@@H](CO)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C14H27N3O3S/c1-2-12(9-18)16-13(19)15-10-14(3-8-21-11-14)17-4-6-20-7-5-17/h12,18H,2-11H2,1H3,(H2,15,16,19)/t12-,14-/m0/s1
InChIKeyUTRHQEJUKTVPMY-JSGCOSHPSA-N
MW317.46 g/mol
LogP0.26
Rot. Bonds6

About 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (PubChem CID 95139939) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
PubChem CID95139939
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESCC[C@@H](CO)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C14H27N3O3S/c1-2-12(9-18)16-13(19)15-10-14(3-8-21-11-14)17-4-6-20-7-5-17/h12,18H,2-11H2,1H3,(H2,15,16,19)/t12-,14-/m0/s1
InChIKeyUTRHQEJUKTVPMY-JSGCOSHPSA-N
XLogP0.26
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea with MolForge

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Related Compounds

1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 129433459
1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696410
1-[(1R)-1-(furan-2-yl)ethyl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94028637
2-amino-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 119862763
1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503
3-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]butanamide;dihydrochloride
CID 119862806
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
2-(2-butan-2-ylphenoxy)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide
CID 55658478
1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 95158483
1-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119862780
4-amino-3-methoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]butanamide
CID 120595904
5-methyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]pyrazine-2-carboxamide
CID 39155566

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (CID 95139939) is 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is CC[C@@H](CO)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The InChIKey is UTRHQEJUKTVPMY-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-2-12(9-18)16-13(19)15-10-14(3-8-21-11-14)17-4-6-20-7-5-17/h12,18H,2-11H2,1H3,(H2,15,16,19)/t12-,14-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea has a molecular weight of 317.46 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is sourced from PubChem (CID 95139939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).