S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate

C14H29N3O3S — CID 138727912

IUPACS-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate
SMILESCSC(=O)NCC1CN(CCOCCNC(C)C)CCO1
InChIInChI=1S/C14H29N3O3S/c1-12(2)15-4-7-19-8-5-17-6-9-20-13(11-17)10-16-14(18)21-3/h12-13,15H,4-11H2,1-3H3,(H,16,18)
InChIKeyIQPNXUCHKZHFGS-UHFFFAOYSA-N
MW319.47 g/mol
LogP0.77
Rot. Bonds9

About S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate

S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate (PubChem CID 138727912) has the molecular formula C14H29N3O3S and a molecular weight of 319.47 g/mol. Its IUPAC name is S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate
PubChem CID138727912
Molecular FormulaC14H29N3O3S
Molecular Weight319.47 g/mol
Exact Mass319.19
IUPAC NameS-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate
SMILESCSC(=O)NCC1CN(CCOCCNC(C)C)CCO1
InChIInChI=1S/C14H29N3O3S/c1-12(2)15-4-7-19-8-5-17-6-9-20-13(11-17)10-16-14(18)21-3/h12-13,15H,4-11H2,1-3H3,(H,16,18)
InChIKeyIQPNXUCHKZHFGS-UHFFFAOYSA-N
XLogP0.77
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol
CID 170250687
N-[[(2R)-4-[2-(4-methylpentoxy)ethyl]morpholin-2-yl]methyl]acetamide
CID 156802663
N-[[(2S)-4-(2-butoxyethyl)morpholin-2-yl]methyl]-2-methylpropanamide
CID 156523761
S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate
CID 155439493
2-methyl-N-[[(2S)-4-(2-pentoxyethyl)morpholin-2-yl]methyl]propanamide
CID 138727702
ethane;2-methyl-N-[[4-(2-pentoxyethyl)morpholin-2-yl]methyl]propanamide
CID 142616120
N-[[4-[2-(4-aminobutoxy)ethyl]morpholin-2-yl]methyl]-2-methylpropanamide
CID 166118448
N-[2-[2-[(propan-2-ylamino)methyl]morpholin-4-yl]ethyl]propan-2-amine
CID 154962749
methyl 2-[4-[2-(3-methylbutoxy)ethyl]morpholin-2-yl]acetate
CID 79823416
2,2-dimethyl-N-[[4-[2-[2-(3-methylhexan-3-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]butanamide
CID 170249660
2-methyl-N-[[(2S)-4-(4-methylpentyl)morpholin-2-yl]methyl]propanamide
CID 166016856
2-methyl-N-[[4-[2-(3-methylbutoxy)ethyl]morpholin-2-yl]methyl]propan-1-amine
CID 167107358

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate?
The IUPAC name of S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate (CID 138727912) is S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate.
What is the SMILES notation for S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate?
The canonical SMILES for S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate is CSC(=O)NCC1CN(CCOCCNC(C)C)CCO1.
What is the InChIKey of S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate?
The InChIKey is IQPNXUCHKZHFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3S/c1-12(2)15-4-7-19-8-5-17-6-9-20-13(11-17)10-16-14(18)21-3/h12-13,15H,4-11H2,1-3H3,(H,16,18).
What are the key properties of S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate?
S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate has a molecular weight of 319.47 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate is sourced from PubChem (CID 138727912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).