tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate

C15H30N4O3S — CID 84550530

IUPACtert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCCCN1CCOCC1
InChIInChI=1S/C15H30N4O3S/c1-15(2,3)22-14(20)18-7-6-17-13(23)16-5-4-8-19-9-11-21-12-10-19/h4-12H2,1-3H3,(H,18,20)(H2,16,17,23)
InChIKeyYCZDUKDINDRUPR-UHFFFAOYSA-N
MW346.50 g/mol
LogP0.70
Rot. Bonds7

About tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate

tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate (PubChem CID 84550530) has the molecular formula C15H30N4O3S and a molecular weight of 346.50 g/mol. Its IUPAC name is tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
PubChem CID84550530
Molecular FormulaC15H30N4O3S
Molecular Weight346.50 g/mol
Exact Mass346.20
IUPAC Nametert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCCCN1CCOCC1
InChIInChI=1S/C15H30N4O3S/c1-15(2,3)22-14(20)18-7-6-17-13(23)16-5-4-8-19-9-11-21-12-10-19/h4-12H2,1-3H3,(H,18,20)(H2,16,17,23)
InChIKeyYCZDUKDINDRUPR-UHFFFAOYSA-N
XLogP0.70
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
1-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 115570403
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
tert-butyl N-[3-[(2R)-2-[(2-methylpropan-2-yl)oxy]morpholin-4-yl]propyl]carbamate
CID 69195735
tert-butyl 2-(3-morpholin-4-ylpropylamino)propanoate
CID 66336839
3,3-dimethyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 2225348
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757914
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
hexadecyl N-(3-morpholin-4-ylpropyl)carbamate
CID 18968646
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-morpholin-4-ylpentanoic acid
CID 146596312
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate (CID 84550530) is tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)NCCCN1CCOCC1.
What is the InChIKey of tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate?
The InChIKey is YCZDUKDINDRUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3S/c1-15(2,3)22-14(20)18-7-6-17-13(23)16-5-4-8-19-9-11-21-12-10-19/h4-12H2,1-3H3,(H,18,20)(H2,16,17,23).
What are the key properties of tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate?
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate has a molecular weight of 346.50 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate is sourced from PubChem (CID 84550530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).