1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea

C13H23N5O2S — CID 95975570

IUPAC1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESC[C@H]1CN(CCCCNC(=O)Nc2nncs2)C[C@H](C)O1
InChIInChI=1S/C13H23N5O2S/c1-10-7-18(8-11(2)20-10)6-4-3-5-14-12(19)16-13-17-15-9-21-13/h9-11H,3-8H2,1-2H3,(H2,14,16,17,19)/t10-,11-/m0/s1
InChIKeyJTIPIORVWTVKKP-QWRGUYRKSA-N
MW313.43 g/mol
LogP1.55
Rot. Bonds6

About 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 95975570) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID95975570
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESC[C@H]1CN(CCCCNC(=O)Nc2nncs2)C[C@H](C)O1
InChIInChI=1S/C13H23N5O2S/c1-10-7-18(8-11(2)20-10)6-4-3-5-14-12(19)16-13-17-15-9-21-13/h9-11H,3-8H2,1-2H3,(H2,14,16,17,19)/t10-,11-/m0/s1
InChIKeyJTIPIORVWTVKKP-QWRGUYRKSA-N
XLogP1.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-methylphenyl)urea
CID 51334002
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-pyridin-2-ylurea
CID 51084139
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2088924
(2R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2-methoxypropanamide
CID 97039119
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192939
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]pyridine-4-carboxamide
CID 51725583
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825463
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea
CID 47024854
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 71973244
(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 97039134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 95975570) is 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea is C[C@H]1CN(CCCCNC(=O)Nc2nncs2)C[C@H](C)O1.
What is the InChIKey of 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is JTIPIORVWTVKKP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-10-7-18(8-11(2)20-10)6-4-3-5-14-12(19)16-13-17-15-9-21-13/h9-11H,3-8H2,1-2H3,(H2,14,16,17,19)/t10-,11-/m0/s1.
What are the key properties of 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 313.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 95975570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).