tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate

C13H21N3O3S — CID 84550174

IUPACtert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCc1ccco1
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)19-12(17)15-7-6-14-11(20)16-9-10-5-4-8-18-10/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)(H2,14,16,20)
InChIKeyHXOSGWMLFVNQEJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.77
Rot. Bonds5

About tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate

tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate (PubChem CID 84550174) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
PubChem CID84550174
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nametert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)NCc1ccco1
InChIInChI=1S/C13H21N3O3S/c1-13(2,3)19-12(17)15-7-6-14-11(20)16-9-10-5-4-8-18-10/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)(H2,14,16,20)
InChIKeyHXOSGWMLFVNQEJ-UHFFFAOYSA-N
XLogP1.77
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886201
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
tert-butyl N-[4-(furan-2-ylmethylamino)-5-methoxypentyl]carbamate
CID 103386932
tert-butyl N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]carbamate
CID 55560299
N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076
N-(furan-2-ylmethyl)-2,2-dimethylpropanethioamide
CID 58911707
tert-butyl N-[[5-(furan-2-ylmethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]methyl]carbamate
CID 110675610
tert-butyl N-[3-[3-(furan-2-ylmethoxy)propylamino]propyl]carbamate
CID 103821653
tert-butyl N-[3-(furan-2-yl)-3-oxopropyl]carbamate
CID 165467897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate (CID 84550174) is tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)NCc1ccco1.
What is the InChIKey of tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate?
The InChIKey is HXOSGWMLFVNQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(2,3)19-12(17)15-7-6-14-11(20)16-9-10-5-4-8-18-10/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)(H2,14,16,20).
What are the key properties of tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate?
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate has a molecular weight of 299.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate is sourced from PubChem (CID 84550174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).