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

C7H13NOS — CID 88844245

IUPACO-propan-2-yl N-prop-2-enylcarbamothioate
SMILESC=CCNC(=S)OC(C)C
InChIInChI=1S/C7H13NOS/c1-4-5-8-7(10)9-6(2)3/h4,6H,1,5H2,2-3H3,(H,8,10)
InChIKeyVEUIWMZBOHGHLW-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.47
Rot. Bonds3

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

O-propan-2-yl N-prop-2-enylcarbamothioate (PubChem CID 88844245) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is O-propan-2-yl N-prop-2-enylcarbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-prop-2-enylcarbamothioate
PubChem CID88844245
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC NameO-propan-2-yl N-prop-2-enylcarbamothioate
SMILESC=CCNC(=S)OC(C)C
InChIInChI=1S/C7H13NOS/c1-4-5-8-7(10)9-6(2)3/h4,6H,1,5H2,2-3H3,(H,8,10)
InChIKeyVEUIWMZBOHGHLW-UHFFFAOYSA-N
XLogP1.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
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

O-sulfino N-prop-2-enylcarbamothioate
CID 134111868
2-propan-2-yloxy-N-prop-2-enylacetamide
CID 112686662
N-prop-2-enylpropanethioamide
CID 15420967
[(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate
CID 124705607
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
1-(prop-2-enylamino)prop-2-enyl 2-methylprop-2-enoate
CID 87097761
N-prop-2-enylpropan-2-amine
CID 520711
N-prop-2-enylpropan-2-amine
CID 159979595
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
copper(1+);prop-2-enylcarbamothioylazanide
CID 175057114
1-[[(2R)-2-hydroxypropanoyl]amino]-3-prop-2-enylthiourea
CID 99965130
1-(2-methoxyethyl)-3-prop-2-enylthiourea
CID 19652099

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl N-prop-2-enylcarbamothioate?
The IUPAC name of O-propan-2-yl N-prop-2-enylcarbamothioate (CID 88844245) is O-propan-2-yl N-prop-2-enylcarbamothioate.
What is the SMILES notation for O-propan-2-yl N-prop-2-enylcarbamothioate?
The canonical SMILES for O-propan-2-yl N-prop-2-enylcarbamothioate is C=CCNC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl N-prop-2-enylcarbamothioate?
The InChIKey is VEUIWMZBOHGHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-4-5-8-7(10)9-6(2)3/h4,6H,1,5H2,2-3H3,(H,8,10).
What are the key properties of O-propan-2-yl N-prop-2-enylcarbamothioate?
O-propan-2-yl N-prop-2-enylcarbamothioate has a molecular weight of 159.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-prop-2-enylcarbamothioate is sourced from PubChem (CID 88844245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).