tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate

C9H17N3O2S — CID 3582020

IUPACtert-butyl N-(prop-2-enylcarbamothioylamino)carbamate
SMILESC=CCNC(=S)NNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2S/c1-5-6-10-7(15)11-12-8(13)14-9(2,3)4/h5H,1,6H2,2-4H3,(H,12,13)(H2,10,11,15)
InChIKeyHHACJYSUSDQHLX-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.08
Rot. Bonds2

About tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate

tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate (PubChem CID 3582020) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(prop-2-enylcarbamothioylamino)carbamate
PubChem CID3582020
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Nametert-butyl N-(prop-2-enylcarbamothioylamino)carbamate
SMILESC=CCNC(=S)NNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2S/c1-5-6-10-7(15)11-12-8(13)14-9(2,3)4/h5H,1,6H2,2-4H3,(H,12,13)(H2,10,11,15)
InChIKeyHHACJYSUSDQHLX-UHFFFAOYSA-N
XLogP1.08
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(prop-2-enylamino)carbamate
CID 11240753
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 10610298
1-(cyclopropanecarbonylamino)-3-prop-2-enylthiourea
CID 5192856
1-(octadecanoylamino)-3-prop-2-enylthiourea
CID 11463658
tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
CID 7988138
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl N-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 101164544
tert-butyl N-[(2R)-1-[2-(ethylcarbamothioyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 59191155
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
1-(2-methoxyethyl)-3-prop-2-enylthiourea
CID 19652099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate?
The IUPAC name of tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate (CID 3582020) is tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate.
What is the SMILES notation for tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate?
The canonical SMILES for tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate is C=CCNC(=S)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate?
The InChIKey is HHACJYSUSDQHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-5-6-10-7(15)11-12-8(13)14-9(2,3)4/h5H,1,6H2,2-4H3,(H,12,13)(H2,10,11,15).
What are the key properties of tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate?
tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate has a molecular weight of 231.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate is sourced from PubChem (CID 3582020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).