tert-butyl 3-(carbamothioylamino)propanoate

C8H16N2O2S — CID 87529411

IUPACtert-butyl 3-(carbamothioylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNC(N)=S
InChIInChI=1S/C8H16N2O2S/c1-8(2,3)12-6(11)4-5-10-7(9)13/h4-5H2,1-3H3,(H3,9,10,13)
InChIKeyIKKHXAHNCFKMPY-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.55
Rot. Bonds3

About tert-butyl 3-(carbamothioylamino)propanoate

tert-butyl 3-(carbamothioylamino)propanoate (PubChem CID 87529411) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is tert-butyl 3-(carbamothioylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(carbamothioylamino)propanoate
PubChem CID87529411
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Nametert-butyl 3-(carbamothioylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNC(N)=S
InChIInChI=1S/C8H16N2O2S/c1-8(2,3)12-6(11)4-5-10-7(9)13/h4-5H2,1-3H3,(H3,9,10,13)
InChIKeyIKKHXAHNCFKMPY-UHFFFAOYSA-N
XLogP0.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
CID 79005634
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoylamino]oxyacetic acid
CID 53397461
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl 3-(tert-butylsulfonylamino)propanoate
CID 174928986
tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 123176870
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(carbamothioylamino)propanoate?
The IUPAC name of tert-butyl 3-(carbamothioylamino)propanoate (CID 87529411) is tert-butyl 3-(carbamothioylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(carbamothioylamino)propanoate?
The canonical SMILES for tert-butyl 3-(carbamothioylamino)propanoate is CC(C)(C)OC(=O)CCNC(N)=S.
What is the InChIKey of tert-butyl 3-(carbamothioylamino)propanoate?
The InChIKey is IKKHXAHNCFKMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-8(2,3)12-6(11)4-5-10-7(9)13/h4-5H2,1-3H3,(H3,9,10,13).
What are the key properties of tert-butyl 3-(carbamothioylamino)propanoate?
tert-butyl 3-(carbamothioylamino)propanoate has a molecular weight of 204.29 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(carbamothioylamino)propanoate is sourced from PubChem (CID 87529411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).