O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate

C9H17NOS — CID 175747241

IUPACO-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate
SMILESC=CCN(C(=S)OCC)C(C)C
InChIInChI=1S/C9H17NOS/c1-5-7-10(8(3)4)9(12)11-6-2/h5,8H,1,6-7H2,2-4H3
InChIKeyWKLAXCSKEIJAJQ-UHFFFAOYSA-N
MW187.31 g/mol
LogP2.20
Rot. Bonds4

About O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate

O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate (PubChem CID 175747241) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate.

Molecular Properties

Compound NameO-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate
PubChem CID175747241
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameO-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate
SMILESC=CCN(C(=S)OCC)C(C)C
InChIInChI=1S/C9H17NOS/c1-5-7-10(8(3)4)9(12)11-6-2/h5,8H,1,6-7H2,2-4H3
InChIKeyWKLAXCSKEIJAJQ-UHFFFAOYSA-N
XLogP2.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-propan-2-yl-1-prop-2-enylurea
CID 115588417
ethyl (2S,3S)-2-[bis(prop-2-enyl)amino]-3-methyl-4-oxohexanoate
CID 11311676
6-amino-2-methyl-N-propan-2-yl-N-prop-2-enylheptanamide
CID 65291847
1-propan-2-yl-1-prop-2-enyl-3-propylurea
CID 115585837
1-aminopropan-2-yl(prop-2-enyl)carbamic acid
CID 122620115
2-(cyclopropylmethylamino)-N-propan-2-yl-N-prop-2-enylacetamide
CID 60946878
1-amino-3-ethoxy-2,2-dimethyl-N-propan-2-yl-N-prop-2-enylcyclobutane-1-carboxamide
CID 114828666
ethyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-prop-2-enylamino]acetate
CID 115539173
2-amino-6-ethoxy-N-propan-2-yl-N-prop-2-enylbenzamide
CID 81420096
2-(methylamino)-N-propan-2-yl-N-prop-2-enylpropanamide
CID 62638239
ethyl N-[bis(prop-2-enyl)amino]carbamate;hydrochloride
CID 173337215
propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate
CID 84572941

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate?
The IUPAC name of O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate (CID 175747241) is O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate.
What is the SMILES notation for O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate?
The canonical SMILES for O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate is C=CCN(C(=S)OCC)C(C)C.
What is the InChIKey of O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate?
The InChIKey is WKLAXCSKEIJAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-5-7-10(8(3)4)9(12)11-6-2/h5,8H,1,6-7H2,2-4H3.
What are the key properties of O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate?
O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate has a molecular weight of 187.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-propan-2-yl-N-prop-2-enylcarbamothioate is sourced from PubChem (CID 175747241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).